Supporting Information for the paper "Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters". C.F. Williams and J.M. Herbert, J. Phys. Chem. A 112, 6171 (2008). The data set below also contains structures taken from: (1) J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 68 (2006). (2) J.M. Herbert and M. Head-Gordon, J. Phys. Chem. A 109, 5217 (2005). If you use these data, please cite all three of these papers. Thanks! -JMH Update (Dec. 2014): Added Hartree-Fock radii of gyration, Rg, for the spin densities (basically the same as those for the SOMO). ========================================================== Isomer: N = 2 (Rg = 7.719 A) ---------------------------------------------------------- O 1.347338 -.017773 -.071860 H 1.824285 .813088 .117645 H 1.805176 -.695567 .461913 O -1.523051 -.002159 -.090765 H -.544777 -.024370 -.165445 H -1.682218 .174228 .849364 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -152.039784703 -152.039801977 -0.00047 MP2 -152.431143101 -152.430175161 0.02634 ========================================================== Isomer: N = 3 A (Rg = 8.327 A) ---------------------------------------------------------- O 1.574642 .395574 -.083895 H .767577 .962258 -.074973 H 2.032148 .579015 .754409 O -.443323 -1.560946 -.084719 H -.517326 -2.043499 .756342 H .450425 -1.144403 -.073220 O -1.130441 1.165226 -.083937 H -1.215250 .182759 -.075661 H -1.516237 1.467790 .755954 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -228.068958261 -228.069613362 -0.01783 MP2 -228.660088617 -228.659832397 0.00697 ========================================================== Isomer: N = 3 B (Rg = 6.826 A) ---------------------------------------------------------- O 2.489407 .475433 -.024139 H 2.150708 1.351108 .215512 H 1.682379 -.086085 -.079665 O .086805 -1.022511 -.064100 H -.036118 -1.569497 .728284 H -.730476 -.470852 -.113547 O -2.261926 .507456 -.062271 H -3.082403 .081100 -.382950 H -2.514123 .919839 .789545 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -228.067465648 -228.064097201 0.09166 MP2 -228.657326739 -228.652135047 0.14127 ========================================================== Isomer: N = 4 A (Rg = 5.202 A) ---------------------------------------------------------- O 2.238476 -.001258 .065430 H 1.631843 .766179 .087652 H 1.631889 -.768745 .086742 O .080663 -2.001206 .015574 H -.681490 -1.386998 .108897 H -.009102 -2.359964 -.881973 O -1.987184 .001315 .068736 H -2.663523 .000787 .781832 H -2.515350 .001501 -.764481 O .083158 2.001137 .016170 H -.004224 2.360192 -.881493 H -.680973 1.389244 .108480 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.095886697 -304.086777345 0.24787 MP2 -304.886323777 -304.873541305 0.34782 ========================================================== Isomer: N = 4 B (Rg = 6.233 A) ---------------------------------------------------------- O -2.019857 .276298 -.020906 H -2.676728 .268828 -.749758 H -2.564826 .274333 .796297 O -.209201 -1.872369 -.074658 H -.912979 -1.178893 -.080480 H -.485560 -2.510387 .604655 O 2.080983 -.324735 .087149 H 1.316544 -.951468 .105946 H 2.410517 -.369446 -.823004 O .434584 2.100618 .012436 H 1.060379 1.355287 .121732 H -.442093 1.674644 -.010016 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.096659606 -304.091947078 0.12823 MP2 -304.886504665 -304.879229263 0.19797 ========================================================== Isomer: N = 4 C (Rg = 8.315 A) ---------------------------------------------------------- O -.110217 1.949587 -.000269 H -.073848 2.349583 .885168 H .707907 1.392912 -.069781 O 1.958808 .108876 -.161874 H 1.399657 -.709712 -.116001 H 2.536337 .074849 .619047 O .110442 -1.949641 -.000326 H -.707650 -1.392934 -.070125 H .073761 -2.349549 .885142 O -1.958591 -.109056 -.161820 H -1.401288 .710829 -.116718 H -2.536088 -.075667 .619171 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.100775270 -304.100404347 0.01009 MP2 -304.892391335 -304.890869981 0.04140 ========================================================== Isomer: N = 4 D (Rg = 5.923 A) ---------------------------------------------------------- O -2.029007 -0.478935 -0.138790 H -2.104788 -0.458862 -1.105196 H -1.249926 -1.060204 0.038662 O -0.598301 2.061965 0.206537 H 0.298796 1.701612 0.080066 H -1.175589 1.270897 0.197215 O 0.357865 -1.843411 0.301381 H 0.685255 -2.545345 -0.286655 H 0.994851 -1.097526 0.188349 O 1.956656 0.424211 -0.175913 H 2.321475 0.388145 -1.087666 H 2.745668 0.525450 0.397515 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.096220868 -304.089977173 0.16990 MP2 -304.886276376 -304.877210785 0.24668 ========================================================== Isomer: N = 4 E (Rg = 6.129 A) ---------------------------------------------------------- O -.308842 .246439 -1.352524 H .181726 -.578242 -1.160027 H -1.132823 .163085 -.821899 O 1.495529 1.343148 .429263 H .803844 1.204486 -.267974 H 1.017581 1.708639 1.192628 O 1.508040 -1.475351 .182908 H 1.698013 -.548491 .457858 H .893902 -1.813369 .855139 O -2.425465 -.152244 .487920 H -3.383752 -.008907 .356746 H -2.249368 .167328 1.398303 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.094875513 -304.090220869 0.12666 MP2 -304.884641330 -304.877592365 0.19181 ========================================================== Isomer: N = 4 F (Rg = 6.116 A) ---------------------------------------------------------- O 3.700146 -.222843 -.241773 H 2.829829 .182782 -.020931 H 3.469913 -1.038786 -.710265 O 1.142545 .866074 .226787 H .840183 1.454301 -.482173 H .379439 .255333 .390910 O -1.029164 -.815021 .546146 H -1.003328 -1.595062 -.033784 H -1.896613 -.385182 .340095 O -3.471561 .295595 -.209891 H -4.235086 -.308767 -.101302 H -3.486657 .539354 -1.159386 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -304.095181876 -304.088241516 0.18885 MP2 -304.883900712 -304.874256587 0.26243 ========================================================== Isomer: N = 5 A (Rg = 5.092 A) ---------------------------------------------------------- O 4.280547 -.236182 .193555 H 3.456652 .207083 -.117038 H 3.962019 -.981959 .723201 O 1.847677 .875321 -.689091 H 1.059707 .628618 -.136698 H 1.619543 .589951 -1.587019 O -.355945 .119215 .765378 H -1.102187 .757273 .752294 H -.782539 -.694935 .428801 O -2.981990 1.172749 .392204 H -3.179559 1.697991 -.401058 H -3.097674 .236873 .108501 O -2.496818 -1.522069 -.369518 H -2.503883 -1.677705 -1.341901 H -2.968233 -2.298616 .004340 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.124179584 -380.113231023 0.29792 MP2 -381.112826496 -381.097881739 0.40666 ========================================================== Isomer: N = 5 B (Rg = 7.575 A) ---------------------------------------------------------- O -2.251448 .293886 .542224 H -3.125907 .286097 .120967 H -1.830404 -.574150 .299854 O -1.000991 -2.019277 -.250095 H -1.058093 -2.070892 -1.220127 O 1.698253 -1.597374 .158440 H 2.203461 -1.857267 -.630383 O 2.005202 1.146147 .306754 H 1.127296 1.558126 .088778 O -.460305 2.178073 -.380045 H -1.144451 1.554683 -.021944 H -.554221 2.122424 -1.346751 H 2.625678 1.497873 -.352741 H -.031559 -1.916151 -.059134 H 1.837925 -.618194 .245351 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.129977283 -380.128576422 0.03812 MP2 -381.120586971 -381.117778824 0.07641 ========================================================== Isomer: N = 5 C (Rg = 4.820 A) ---------------------------------------------------------- O 2.268372 1.346347 .064569 H 1.353998 1.679129 -.041480 H 2.172218 .377069 .159288 O 1.917516 -1.560711 .026616 H .951233 -1.758534 .082939 H 2.143432 -1.723603 -.901357 O -.800130 -2.159599 -.022346 H -1.168672 -2.686674 .706355 H -1.375718 -1.358882 -.067511 O -2.417524 .161882 -.030432 H -3.109240 .171794 -.730560 H -2.931280 .187209 .812843 O -.492376 2.306941 -.112216 H -1.153074 1.580015 -.148633 H -.692084 2.772134 .715667 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.125049083 -380.113097206 0.32522 MP2 -381.114307163 -381.097931222 0.44561 ========================================================== Isomer: N = 5 D (Rg = 5.637 A) ---------------------------------------------------------- O -.853016 -1.998279 -.511905 O -2.066366 .009151 .987515 O .923034 .041319 -1.404924 O -.710226 1.991038 -.395409 H -.310973 -2.506697 .112732 H -1.366850 -1.364584 .051025 H -1.672287 .793901 .523303 H -1.674798 .028500 1.878544 H -.089006 1.362150 -.858471 H -.146059 2.488588 .220383 H .338093 -.738301 -1.265052 H 1.578225 -.017910 -.674181 O 2.511348 -.103706 .959012 H 1.922276 -.043704 1.741726 H 3.229755 .532371 1.147891 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.125783360 -380.118829288 0.18923 MP2 -381.117439511 -381.107042149 0.28292 ========================================================== Isomer: N = 5 E (Rg = 5.234 A) ---------------------------------------------------------- O .205862 1.850230 -.206183 H -.262969 1.517884 .589198 H 1.068976 1.390380 -.193932 O -1.609855 -.018435 -1.413664 H -.982494 .728695 -1.291863 H -1.068685 -.798966 -1.185420 O -1.535503 .226364 1.470181 H -1.979061 .183080 .597342 H -.939616 -.547866 1.424139 O 2.439923 -.094310 -.101197 H 3.084315 -.151280 .640436 H 2.972090 -.310648 -.900046 O .191754 -1.737064 .210017 H 1.049827 -1.255837 .105401 H .432053 -2.674166 .306759 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.127999947 -380.118332980 0.26305 MP2 -381.119691995 -381.106150110 0.36849 ========================================================== Isomer: N = 5 F (Rg = 5.677 A) ---------------------------------------------------------- O 4.719697 -.667796 -.072949 H 3.921941 -.092045 -.126936 H 4.424788 -1.443763 .425852 O 2.381346 .900006 -.245593 H 1.543351 .457502 .047250 H 2.197602 1.215152 -1.143218 O .052661 -.375334 .470619 H -.788536 .154346 .463660 H -.155396 -1.174646 -.040045 O -2.316852 1.005474 .303593 H -2.344465 1.546038 -.504934 H -3.071397 .371932 .199627 O -4.394275 -.780840 -.194139 H -4.124939 -1.431535 -.877096 H -5.192021 -.351512 -.568985 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -380.122805110 -380.113108202 0.26386 MP2 -381.110320457 -381.097174820 0.35771 ========================================================== Isomer: N = 6 A (Rg = 8.904 A) ---------------------------------------------------------- O .583172 1.153757 1.712634 H .981934 1.516118 2.523961 H 1.325972 .984554 1.087157 O -.853096 -1.295152 1.239685 H -.416470 -.500842 1.616984 H -.140110 -1.738655 .723349 O -.518846 1.867574 -.955870 H -.453932 2.058315 -.000345 H -1.229600 1.183252 -1.014160 O -2.350896 -.228807 -.755807 H -1.880141 -.678144 .002147 H -3.238606 -.016660 -.430045 O 1.856544 .573203 -.721219 H 2.639795 .994616 -1.119884 H 1.052057 1.071738 -1.040856 O 1.205840 -2.136841 -.503245 H 1.569465 -1.231924 -.653262 H .817537 -2.396126 -1.353731 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.162408839 -456.163121144 -0.01938 MP2 -457.354001811 -457.353684175 0.00864 ========================================================== Isomer: N = 6 B (Rg = 3.976 A) ---------------------------------------------------------- O .979439 -1.837926 .965594 H .001378 -1.737579 .963009 H 1.327843 -.970684 1.265049 O -1.707386 -1.403682 .089160 H -2.085605 -.515956 .261383 H -1.194178 -1.307696 -.743240 O .477367 -1.169803 -1.760681 H .668406 -.211365 -1.743246 H .898602 -1.512949 -.939395 O -2.649741 1.317424 .502088 H -2.680571 1.773081 -.362704 H -1.966403 1.816193 .994597 O 1.012114 1.683367 -1.139044 H 1.537655 2.318777 -1.667409 H .173784 2.169431 -.943061 O 1.944799 .832624 1.417782 H 1.419385 1.387599 2.018457 H 1.730734 1.179089 .521064 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.150997684 -456.132133286 0.51332 MP2 -457.343018786 -457.317110005 0.70500 ========================================================== Isomer: N = 6 C (Rg = 8.849 A) ---------------------------------------------------------- O -.608037 -1.271248 1.286056 H -1.512131 -.973016 1.037114 H -.149113 -.451884 1.560541 O -2.913094 -.100346 .121886 H -2.311451 .511490 -.366523 H -3.332110 -.645917 -.562357 O .610353 -1.277407 -1.233873 H .146824 -.483881 -1.568293 H .160805 -1.450275 -.368507 O 2.844995 -.087765 -.204475 H 2.142291 -.613141 -.677779 H 3.350729 -.728518 .320201 O -.822782 1.306694 -1.077648 H -.891944 2.143329 -1.572885 H -.225122 1.485202 -.306260 O .870724 1.253263 1.123673 H 1.101778 2.050202 1.634579 H 1.717308 .892985 .743188 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.162551441 -456.162952957 -0.01093 MP2 -457.354554602 -457.353828222 0.01977 ========================================================== Isomer: N = 6 D (Rg = 7.461 A) ---------------------------------------------------------- O 2.354608 -.787907 -.895476 H 2.236461 .117325 -.499406 H 3.296479 -.994571 -.792009 O 2.032223 1.616343 .362922 H 1.127504 2.001977 .219360 H 2.079595 1.445735 1.319915 O -.513564 2.642128 .130915 H -1.191051 1.965435 -.129013 H -.795220 2.955612 1.006831 O -2.480864 .805850 -.501179 H -2.272805 -.152461 -.346893 H -3.299434 .971504 -.005895 O -2.002236 -1.873709 -.011809 H -1.041067 -2.078621 .134258 H -2.448305 -2.176579 .796439 O .645399 -2.406963 .541294 H 1.262238 -1.868500 -.018883 H .812009 -2.108033 1.452179 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.157701459 -456.155641746 0.05605 MP2 -457.346236503 -457.342578913 0.09953 ========================================================== Isomer: N = 6 E (Rg = 4.821 A) ---------------------------------------------------------- O 1.361133 -1.401225 -1.084810 H 0.455354 -1.122608 -1.369812 H 1.233438 -1.689415 -0.161881 O -1.189831 -0.318805 -1.553156 H -0.959306 0.636056 -1.480174 H -1.656849 -0.518403 -0.717000 O -0.255290 2.310594 -1.008388 H 0.566933 1.977316 -0.559342 H -0.800004 2.691242 -0.301501 O 1.916512 1.066024 0.146244 H 1.949935 0.300913 -0.475854 H 1.560036 0.631889 0.949157 O 0.673935 -0.928516 1.803878 H 0.798327 -1.187181 2.732656 H -0.306387 -0.873962 1.680672 O -2.071742 -0.781443 1.239002 H -2.555936 -1.586625 1.532337 H -2.519921 -0.044575 1.715950 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.160193828 -456.147603702 0.34259 MP2 -457.353693469 -457.336516286 0.46741 ========================================================== Isomer: N = 6 F (Rg = 4.507 A) ---------------------------------------------------------- O 1.267714 1.978150 -.885646 H .601410 1.879350 -.146673 H .756195 1.847370 -1.700647 O -.486381 1.445851 1.132653 H -.083560 .586067 1.411149 H -1.348257 1.186402 .737432 O .703447 -1.076199 1.461710 H 1.510371 -.912344 .921329 H .106603 -1.568307 .862028 O 2.736609 -.338108 -.386728 H 2.305910 .524512 -.616772 H 2.575379 -.912439 -1.153782 O -1.191348 -2.046269 -.580498 H -.780055 -1.959592 -1.473681 H -1.619141 -2.929421 -.598896 O -2.759025 .288388 -.166760 H -2.322786 -.582780 -.317068 H -2.965533 .612907 -1.059294 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.158059138 -456.144407867 0.37146 MP2 -457.351144681 -457.332573045 0.50535 ========================================================== Isomer: N = 6 G (Rg = 5.228 A) ---------------------------------------------------------- O -5.893360 .180973 .674807 H -4.993336 .311351 .296895 H -6.253609 -.566517 .175734 O -3.413195 .463607 -.605585 H -2.584502 .026531 -.279245 H -3.148755 1.364006 -.844900 O -1.086187 -.674166 .301077 H -.249971 -.420208 -.174748 H -.894544 -.540151 1.242185 O 1.222335 .107605 -.932065 H 2.031108 -.414078 -.684995 H 1.456908 1.030613 -.730473 O 3.514239 -1.186744 -.098450 H 4.170114 -.459701 .053912 H 3.352805 -1.556699 .786780 O 5.203957 .966371 .456620 H 5.493716 .964216 1.393794 H 4.695186 1.801041 .364264 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -456.150088648 -456.138249899 0.32214 MP2 -457.336583838 -457.320329817 0.44229 ========================================================== Isomer: N = 7 A (Rg = 4.333 A) ---------------------------------------------------------- O -0.422515 0.083560 2.104924 H 0.534353 0.140812 1.918084 H -0.820066 0.787313 1.534014 O -1.416577 1.829047 0.146945 H -0.595535 2.039733 -0.340623 H -1.868472 1.148951 -0.405935 O -2.412408 -0.379808 -1.312867 H -1.934627 -0.414939 -2.156156 H -1.976129 -1.065336 -0.733496 O -1.102033 -2.050619 0.410620 H -0.211211 -2.257889 0.051711 H -0.922305 -1.388506 1.123973 O 1.610470 -2.231210 -0.520674 H 1.719760 -2.019614 -1.462941 H 1.917144 -1.420408 -0.050080 O 2.216492 0.195639 0.776529 H 3.146428 0.388806 0.987514 H 1.950506 0.882250 0.111137 O 1.271997 2.022661 -1.101497 H 1.775951 2.867419 -1.143899 H 1.373096 1.636285 -2.004614 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -532.190646721 -532.173117907 0.47698 MP2 -533.585099730 -533.561742649 0.63557 ========================================================== Isomer: N = 7 B (Rg = 4.829 A) ---------------------------------------------------------- O -1.855605 0.415498 0.849474 H -2.708160 0.340620 0.333298 H -2.130659 0.728528 1.731832 O -0.477781 -2.031771 0.843400 H -0.969429 -1.176399 0.877034 H -1.079698 -2.649483 0.400026 O 2.034912 -1.719559 -0.433315 H 1.910555 -0.930201 -1.008646 H 1.165255 -1.866247 0.001573 O 2.171502 0.922693 -1.407326 H 2.802029 0.975414 -0.661793 H 1.371983 1.412073 -1.109599 O -0.146676 2.233215 -0.451017 H -0.705752 2.668513 -1.114021 H -0.746794 1.606025 0.018419 O -4.200963 0.246595 -0.533429 H -4.912074 -0.163359 0.008183 H -4.547415 1.140778 -0.750948 O 3.674508 0.000596 0.950090 H 3.161527 -0.772439 0.595990 H 3.223287 0.245410 1.771674 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -532.185625166 -532.169676080 0.43399 MP2 -533.575200676 -533.554211805 0.57113 ========================================================== Isomer: N = 7 C (Rg = 5.436 A) ---------------------------------------------------------- O 6.766638 .369339 -1.205631 H 5.956923 .423266 -.648130 H 7.286577 -.344020 -.807790 O 4.556925 .475361 .524417 H 3.710271 .018995 .286184 H 4.299442 1.369351 .792814 O 2.181604 -.735119 -.146929 H 1.349078 -.403761 .282122 H 1.979116 -.813456 -1.091032 O -.094410 .225259 1.012840 H -.890274 -.370280 1.052168 H -.439772 1.073688 .693572 O -2.413873 -1.214597 1.022580 H -3.037748 -.592694 .558938 H -2.458620 -2.044326 .521408 O -3.906331 .618517 -.329313 H -4.893219 .591958 -.242436 H -3.750004 .573743 -1.290651 O -6.688290 .463600 -.340661 H -7.035324 1.080541 -1.018597 H -6.932399 -.425040 -.674783 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -532.179744147 -532.166953842 0.34804 MP2 -533.563452362 -533.546814404 0.45274 ========================================================== Isomer: N = 12 (Rg = 3.683 A) ---------------------------------------------------------- O 1.781881 -2.908149 -0.091596 H 2.024760 -3.844578 -0.127607 H 0.785010 -2.870396 -0.071654 O 2.384400 -0.844291 1.890838 H 2.317738 -1.618366 1.296255 H 2.658187 -0.101641 1.311634 O 3.179463 1.128964 -0.030299 H 4.134829 1.299461 -0.043492 H 2.760360 2.032999 -0.004070 O 2.319647 -0.763752 -2.002263 H 2.270418 -1.560970 -1.436969 H 2.612820 -0.045049 -1.402779 O -0.454222 -0.926306 -2.315576 H 0.488538 -0.644903 -2.345344 H -1.035589 -0.130530 -2.310861 O -0.873588 -2.276144 -0.028863 H -0.670693 -1.743035 0.795416 H -0.696027 -1.708388 -0.835996 O -0.379313 -1.017715 2.297560 H -0.956368 -0.219791 2.336703 H 0.565190 -0.740846 2.305024 O -3.360527 -1.120089 0.031680 H -4.134188 -1.702117 0.031859 H -2.557214 -1.708760 0.007000 O -2.524945 0.894871 -1.919043 H -2.970912 0.254479 -1.328923 H -2.301996 1.656460 -1.343049 O -1.865372 2.880360 0.078067 H -0.916843 3.157318 0.064498 H -2.352414 3.729399 0.105795 O -2.454769 0.823348 2.023939 H -2.248652 1.603526 1.466888 H -2.921616 0.204100 1.427505 O 2.248631 3.694820 0.036815 H 1.678721 3.952174 -0.722446 H 1.696603 3.922148 0.818483 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -912.3387614217 -912.3192911153 0.52981 MP2 -914.7383372773 -914.7096606921 0.78033 ========================================================== Isomer: N = 14 A (Rg = 4.408 A) ---------------------------------------------------------- O -2.723542 -2.257424 -0.292132 H -2.695957 -1.595350 -1.024700 H -1.856812 -2.717576 -0.315375 O -0.095524 -3.433835 -0.271712 O 1.659135 -1.906570 -2.056569 O -2.584196 -0.124529 -2.127432 O -3.115424 1.672429 -0.102737 H 0.438301 -3.037056 -0.988174 H 0.334367 -3.123102 0.549308 H 1.155737 -1.142826 -2.444457 H 2.224404 -2.254314 -2.770038 H -2.811148 0.585807 -1.469625 H -1.644330 0.018741 -2.342860 O 1.240482 2.513812 -1.704443 O 0.819340 2.315763 2.253340 H -3.077028 1.032399 0.647886 H -2.375503 2.305192 0.041812 O 0.241012 0.274896 -2.950419 H 1.902493 2.233724 -1.016519 H 1.688652 3.184370 -2.246700 H 0.462070 1.443562 2.522869 H 1.617980 2.116972 1.725297 O -2.879432 -0.414395 1.783933 O -0.195080 -0.265074 3.003930 H 0.161770 0.455529 -3.901130 H 0.598241 1.104619 -2.538032 H -1.979588 -0.377908 2.159282 H -2.854482 -1.145151 1.114032 H 0.384080 -1.004452 2.698441 H -0.308755 -0.385030 3.958857 O 1.437442 -2.270851 1.963781 O -0.848830 3.371063 0.226423 O 2.910489 1.686619 0.308746 H 2.120282 -1.846313 1.379256 H 1.917685 -2.922118 2.501809 H -0.252293 3.167793 -0.518026 H -0.345722 3.070541 1.019380 H 3.013999 0.699725 0.245806 H 3.820390 2.039478 0.324004 O 3.091149 -1.064161 0.132567 H 2.663458 -1.357869 -0.719808 H 4.035528 -1.330407 0.071096 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1064.4121079851 -1064.3872061933 0.67761 MP2 -1067.2071398621 -1067.1762901589 0.83946 ========================================================== Isomer: N = 14 B (Rg = 3.174) ---------------------------------------------------------- O 2.244228 2.418214 -0.348569 H 1.750159 2.029352 0.427683 H 2.897095 3.026773 0.031560 O 3.289277 -1.753460 0.797343 O 3.406818 0.042247 -1.469546 H 3.041685 -1.252687 1.622727 H 4.100452 -2.240007 1.019529 O 0.759907 1.399986 1.693395 O -3.243167 -0.786369 -1.670795 H 3.450227 -0.537177 -0.679213 H 3.060360 0.899209 -1.139963 H -0.061226 1.973409 1.632042 H 0.423631 0.494331 1.472182 O -1.472754 2.825099 1.074766 H -2.446835 -0.329536 -2.023026 H -3.500804 -0.228201 -0.907608 O -0.305641 3.291191 -1.455357 O -0.786715 0.563406 -2.005533 O -2.343634 -3.021076 -0.242144 H -1.192488 3.088510 0.164145 H -2.187726 2.160581 0.964392 O -2.670026 -1.521219 2.054264 H -0.522735 2.440904 -1.898121 H 0.633083 3.179230 -1.200363 H -0.069372 -0.008556 -2.408133 H -0.652042 0.439269 -1.046627 H -1.389369 -3.148846 -0.397125 H -2.638290 -2.317453 -0.873479 H -2.555678 -2.159177 1.297875 H -1.765666 -1.393026 2.407402 O 2.534559 -0.376510 3.078929 O -3.455995 0.729804 0.807024 O 0.672469 -2.542015 -0.220126 H 2.061010 0.439969 2.803633 H 1.817584 -0.939439 3.437457 O 1.184770 -1.145972 -2.690801 H -3.161804 -0.071550 1.336189 H -4.313223 0.989274 1.179061 H 1.596583 -2.612036 0.105427 H 0.298596 -1.849843 0.375884 H 0.983108 -1.768382 -1.957426 H 2.024728 -0.711356 -2.401558 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1064.3880670702 -1064.3708321547 0.46899 MP2 -1067.1978034281 -1067.1632976744 0.93895 ========================================================== Isomer: N = 20 5^12 A (Rg = 4.021 A) ---------------------------------------------------------- O 0.107328 1.485649 -3.509828 H -0.071363 0.475031 -3.546596 H 0.139931 1.780207 -4.434035 O -1.790856 2.645188 -1.946482 H -1.106901 2.254564 -2.566292 H -2.191983 3.409920 -2.413609 O -0.658450 3.731588 0.319231 H -1.058574 3.323923 -0.498699 H -0.951083 4.670079 0.295464 O -1.681331 2.491155 2.554545 H -1.319420 2.945174 1.745616 H -2.197013 3.174886 3.018459 O 0.440471 1.116413 3.741839 H -0.321550 1.637978 3.392440 H 0.545235 1.372570 4.670750 O -0.006818 -1.762155 3.606599 H 0.161090 -0.799562 3.619990 H -0.862875 -1.869363 3.142018 O -2.537388 -1.998115 2.272575 H -2.890339 -1.092780 2.042810 H -3.207045 -2.410381 2.838356 O -3.474682 0.454217 1.655779 H -3.556792 0.587744 0.686497 H -2.865174 1.156676 1.970886 O -3.694513 0.818892 -1.174251 H -3.018112 1.490390 -1.461529 H -4.556688 1.219938 -1.385231 O -2.824374 -1.601178 -2.245036 H -3.208936 -0.759669 -1.899039 H -3.497991 -1.996060 -2.819234 O -2.069060 -3.477575 -0.136874 H -2.207669 -2.995971 0.705378 H -2.304658 -2.840720 -0.839261 O 0.754057 -3.925885 -0.428579 H -0.213506 -3.821016 -0.296366 H 1.181574 -3.616933 0.410207 O 1.962772 -2.987141 1.907206 H 1.313201 -2.586198 2.525190 H 2.614259 -2.275170 1.705464 O 3.765909 -0.902909 1.237556 H 3.504179 -0.038554 1.627109 H 3.683199 -0.786889 0.269028 O 2.884359 1.599802 2.285330 H 2.051397 1.421326 2.767337 H 2.638278 2.197023 1.550613 O 2.083193 3.361427 0.119429 H 1.112093 3.540341 0.199776 H 2.513927 4.231182 0.134945 O 2.623259 1.896551 -2.268571 H 1.752511 1.770667 -2.707611 H 2.440952 2.409335 -1.451756 O 3.553491 -0.559622 -1.621724 H 3.235194 0.355062 -1.861865 H 4.418860 -0.664142 -2.043936 O 1.624403 -2.466147 -2.561780 H 1.319393 -3.022287 -1.790976 H 2.299112 -1.854527 -2.200691 O -0.374694 -1.054843 -3.636085 H -1.187762 -1.294858 -3.145249 H 0.369297 -1.609750 -3.245079 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.6045904883 -1520.5714870761 0.90079 MP2 -1524.6044475727 -1524.5640997002 1.09792 ========================================================== Isomer: N = 20 5^12 B (Rg = 4.133 A) ---------------------------------------------------------- O -1.785261 -3.025586 2.017942 H -2.266675 -2.176734 2.058277 H -1.757274 -3.263046 1.061196 O -3.206580 -0.476327 2.160230 H -3.507585 -0.154767 1.275144 H -4.002445 -0.531263 2.712030 O -3.900545 0.467193 -0.372363 H -3.363017 1.299097 -0.497141 H -4.829334 0.757112 -0.484716 O -2.435613 2.756338 -0.725910 H -1.950818 2.981470 0.118498 H -3.083011 3.484969 -0.870644 O -0.749498 2.515886 -2.892778 H -1.363224 2.607794 -2.115807 H -1.049214 3.186964 -3.530851 O 1.869106 2.800479 -1.904204 H 0.959683 2.737126 -2.277927 H 1.756579 3.052100 -0.958806 O 1.577111 3.456410 0.818645 H 0.627173 3.432160 1.118502 H 1.908003 4.338252 1.050588 O -1.038584 3.293861 1.577126 H -1.144936 2.513110 2.248201 H -1.434463 4.069852 2.011124 O -1.336677 1.371423 3.258900 H -1.947091 0.689025 2.905511 H -0.481595 0.897166 3.499733 O 0.955377 0.123673 3.850317 H 1.702275 0.525212 3.352790 H 0.919887 -0.831622 3.578546 O 2.982370 1.402453 2.292397 H 2.511139 2.102105 1.796769 H 3.291705 0.766970 1.614999 O 3.921266 -0.425719 0.279980 H 3.733646 -0.084487 -0.629984 H 4.879671 -0.554879 0.336221 O 3.214466 0.548146 -2.202254 H 2.686083 1.400134 -2.074716 H 3.876948 0.752404 -2.879567 O 1.493151 -1.477233 -3.286688 H 2.062884 -0.781006 -2.897638 H 0.636352 -1.028886 -3.510939 O -0.898808 -0.212377 -3.800893 H -0.864162 0.731677 -3.537994 H -1.607643 -0.612142 -3.251744 O -2.946533 -1.394319 -2.196854 H -3.325922 -0.734557 -1.562224 H -3.687765 -1.680514 -2.754182 O -1.669855 -3.564049 -0.751340 H -2.110215 -2.842467 -1.243624 H -0.724925 -3.522094 -1.014579 O 1.068343 -3.443640 -1.529406 H 1.225641 -2.705033 -2.192184 H 1.345173 -4.259902 -1.971945 O 2.584218 -2.940877 0.844577 H 3.008685 -2.078682 0.665829 H 2.047473 -3.133790 0.046610 O 0.801848 -2.513267 3.038425 H -0.096658 -2.734183 2.696120 H 1.424760 -2.712233 2.303972 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.6055391292 -1520.5796649196 0.704073 MP2 -1524.6081768143 -1524.5757405933 0.882634 ========================================================== Isomer: N = 20 5^12 C (Rg = 4.389 A) ---------------------------------------------------------- O 1.795052 -1.916018 2.895166 H 2.316159 -1.113090 2.626074 H 2.302419 -2.316724 3.621875 O 3.176644 0.339732 2.118233 H 3.426559 0.269385 1.155068 H 4.024826 0.476313 2.600594 O 1.571065 2.546246 2.521868 H 2.157163 1.755172 2.382226 H 2.075492 3.127391 3.119929 O 1.089018 3.679491 -0.025080 H 1.298581 3.313888 0.865189 H 1.612937 3.150539 -0.671792 O -1.479566 3.577124 -0.600354 H -0.493984 3.601969 -0.374093 H -1.703415 4.469991 -0.903597 O -1.716058 1.894086 -2.967519 H -1.676920 2.417000 -2.142918 H -2.305028 1.117305 -2.766949 O 0.820919 1.112378 -3.578557 H -0.119416 1.386417 -3.387962 H 0.837268 0.130035 -3.528665 O 2.515279 2.153821 -1.896413 H 1.844313 1.743225 -2.549348 H 3.093284 2.723064 -2.430091 O 3.824006 0.135748 -0.556698 H 3.397236 0.882563 -1.058382 H 4.788277 0.280744 -0.615770 O 2.772480 -2.340805 -1.551364 H 3.190816 -1.529820 -1.191781 H 2.364276 -2.808211 -0.777919 O 0.945507 -1.694873 -3.360245 H 1.634242 -1.942066 -2.666171 H 1.224177 -2.136549 -4.176506 O -1.654349 -2.563193 -2.562050 H -0.761500 -2.263096 -2.838767 H -1.533335 -2.950840 -1.671945 O -3.286178 -0.271158 -2.339410 H -2.751681 -1.093738 -2.438529 H -3.558533 -0.245162 -1.394321 O -3.936576 -0.126064 0.434303 H -3.565204 0.720296 0.757535 H -3.457376 -0.824038 0.927108 O -2.831624 2.338262 1.414907 H -2.379877 2.831699 0.680014 H -3.508631 2.934449 1.768681 O -0.957501 1.591639 3.450354 H -1.582986 1.858118 2.743730 H -0.082279 1.945258 3.178557 O -0.862673 -1.153703 3.593956 H -0.891451 -0.160524 3.580682 H 0.065481 -1.403187 3.388906 O -2.599408 -2.198293 1.936447 H -1.913680 -1.782649 2.561055 H -3.268552 -2.595697 2.514275 O -1.288154 -3.707314 0.066137 H -1.798887 -3.200041 0.750111 H -1.609897 -4.620340 0.106305 O 1.529690 -3.579715 0.588564 H 0.564522 -3.611014 0.419536 H 1.640139 -3.034816 1.397447 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.6103200589 -1520.5923953801 0.487755 MP2 -1524.6151185671 -1524.5914675383 0.643577 ========================================================== Isomer: N = 20 5^12 E (Rg = 11.762 A) ---------------------------------------------------------- O 0.869817 0.483901 -3.776937 H 0.319471 -0.319572 -3.649185 H 1.698180 0.313831 -3.279824 O -0.429019 2.690797 -2.767013 H 0.035013 1.908317 -3.166810 H -1.310565 2.366911 -2.475490 O 0.930371 3.681326 -0.758129 H 0.400840 3.293926 -1.536095 H 1.191698 4.575925 -1.034840 O -0.514743 3.532317 1.567605 H 0.009168 3.620364 0.726129 H -0.613241 4.435658 1.913889 O 0.729097 1.746633 3.376588 H 0.315801 2.391596 2.759429 H 1.582540 1.484098 2.960235 O -0.842161 -0.369427 3.749921 H -0.250773 0.431772 3.604261 H -1.016767 -0.397288 4.703262 O -3.200650 -0.126323 2.203425 H -2.390861 -0.196048 2.757056 H -3.165889 0.769240 1.774270 O -3.043888 2.310476 0.933866 H -3.022045 2.151309 -0.035876 H -2.193725 2.749318 1.149244 O -2.939145 1.766655 -1.845084 H -2.998842 0.768471 -1.963329 H -3.687479 2.136494 -2.338189 O -3.108820 -0.869207 -2.150448 H -3.189749 -1.309081 -1.273703 H -2.294655 -1.233870 -2.568841 O -3.297762 -2.041786 0.415772 H -3.253437 -1.294153 1.104583 H -4.151619 -2.483065 0.561165 O -1.096824 -3.670077 0.696275 H -1.911145 -3.106577 0.604827 H -1.414488 -4.575303 0.857377 O 0.563696 -2.655750 2.821001 H -0.006046 -3.030045 2.116222 H 0.072493 -1.878408 3.167747 O 2.971393 -1.853406 1.746245 H 2.122091 -2.155571 2.163310 H 3.028017 -0.885643 1.907860 O 3.121771 0.960137 2.122378 H 3.160640 1.388336 1.211536 H 3.927747 1.242525 2.582791 O 3.212508 2.071869 -0.290681 H 3.231689 1.376499 -0.987253 H 2.425646 2.631815 -0.481502 O 3.232028 0.008181 -2.211376 H 3.169413 -0.859326 -1.728203 H 4.060603 -0.030032 -2.720458 O 2.988140 -2.356739 -0.832938 H 2.987044 -2.169965 0.166170 H 3.704807 -2.996542 -0.985481 O 0.500033 -3.439712 -1.619471 H 1.370464 -3.081505 -1.329646 H -0.039311 -3.546696 -0.803534 O -0.741038 -1.831604 -3.331975 H -0.261225 -2.439841 -2.688080 H -0.880672 -2.357473 -4.135061 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.6137955919 -1520.6156956004 -0.0517019 MP2 -1524.6187655590 -1524.6178501707 0.0249090 ========================================================== Isomer: N = 20 5^12 F (Rg = 10.881 A) ---------------------------------------------------------- O -0.661908 -2.514777 -2.863731 O 0.746352 -3.707138 -0.835151 O -0.686019 -3.522249 1.499588 O 0.704163 -1.958637 3.275796 O -3.260245 -2.193468 0.928028 O -3.280415 0.198689 2.331357 O -0.716288 0.330341 3.789585 O 0.657237 2.516151 2.866884 O -3.248100 -1.601748 -1.781804 O -3.274318 1.158415 -2.060216 O -3.296146 2.264117 0.480072 O -0.748029 3.704928 0.834051 O -0.703551 1.958159 -3.274159 O 0.714681 -0.332057 -3.786842 O 3.282014 -0.197629 -2.334495 O 3.292808 -2.261709 -0.481938 O 3.264790 2.193473 -0.927935 O 3.245758 1.606426 1.783176 O 3.270703 -1.153885 2.057580 O 0.690140 3.516425 -1.496682 H -0.162764 -2.981620 -2.141930 H -0.930652 -3.202911 -3.496216 H 0.238657 -3.679257 0.018814 H 1.029516 -4.630339 -0.951567 H -0.194536 -2.981807 2.173576 H -0.948331 -4.343692 1.949603 H 0.201090 -1.131617 3.500502 H 0.975496 -2.349194 4.124055 H -0.230490 1.143058 3.487070 H -1.004976 0.510852 4.700485 H 0.157954 2.982056 2.144568 H 0.926410 3.204895 3.498507 H 2.369510 1.854383 2.133983 H 3.305113 0.622762 1.894228 H 3.325784 -1.557062 1.153147 H 2.405912 -1.432780 2.413362 H 3.339995 -1.532266 -1.152090 H 2.432131 -2.697092 -0.630174 H 3.326258 0.661163 -1.840594 H 2.413252 -0.198369 -2.778963 H 3.313436 1.998006 0.043059 H 2.395265 2.614516 -1.065847 H 0.197746 2.977758 -2.171445 H 0.953605 4.338158 -1.945462 H -0.237926 3.674809 -0.018476 H -1.032857 4.628074 0.946773 H -2.434429 2.697771 0.627234 H -3.342409 1.534066 1.149566 H -3.323147 -0.660958 1.838820 H -2.412522 0.200058 2.777422 H -3.309823 -1.997258 -0.042825 H -2.391951 -2.617032 1.065676 H -3.308263 -0.618227 -1.893792 H -2.372526 -1.849988 -2.134106 H -3.329976 1.561535 -1.155786 H -2.408602 1.435996 -2.414815 H -0.972446 2.350154 -4.122572 H -0.201923 1.130081 -3.498585 H 0.227625 -1.143521 -3.482744 H 1.000514 -0.513865 -4.698428 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.5877923609 -1520.5858613806 0.052545 MP2 -1524.5803785971 -1524.5748774022 0.149695 ========================================================== Isomer: N = 21 5^12 A (Rg = 4.282 A) ---------------------------------------------------------- O -3.789772 0.916691 -0.506114 O -3.199295 -0.922735 -2.297647 O -0.751019 0.083877 -2.818211 O -3.120806 -0.089309 1.953032 O 1.339990 -1.404710 -3.516593 O -2.133857 -2.638303 1.709782 O -1.196455 1.387292 3.228097 O 1.004408 -0.149234 3.776056 O -0.618862 3.515769 1.555146 O -2.128016 -3.223366 -1.000017 O 3.351793 0.086726 -2.352602 O 3.075988 0.932729 2.298158 O -2.161125 3.244162 -0.826397 O -0.403878 2.854291 -2.817928 O 2.351284 2.692991 -1.912182 O 2.164452 3.262032 0.852502 O 0.535962 -2.742685 2.652408 O 2.207393 -3.198937 0.603735 O 0.680930 -3.563773 -1.789489 O 3.911691 -0.936553 0.250663 H -3.576184 0.196219 -1.189940 H -4.728468 1.129957 -0.627056 H -3.359481 0.295810 1.063496 H -3.929045 -0.048514 2.504522 H -1.860401 0.840312 2.722039 H -1.654835 1.627179 4.062995 H 0.194781 0.400155 3.581201 H 1.038002 -0.216644 4.747591 H 2.383961 0.559095 2.899182 H 3.821768 1.186670 2.862969 H 3.633074 -0.304236 0.942341 H 3.342447 -1.726675 0.366155 H 1.587801 -3.037498 1.374308 H 2.695133 -4.008182 0.818012 H -0.383590 -2.697382 2.306648 H 0.705701 -1.861560 3.050999 H -2.436857 -1.691762 1.766003 H -2.719135 -3.125572 2.315591 H -2.118579 -3.038543 -0.027592 H -2.535728 -4.096230 -1.104731 H 1.198406 -3.418953 -0.968976 H -0.248030 -3.379169 -1.545545 H 1.200610 -2.206601 -2.962273 H 2.113418 -0.922630 -3.122108 H 3.605551 -0.245977 -1.463148 H 3.037259 1.011615 -2.215448 H 2.321240 2.924782 -0.955370 H 1.428461 2.769451 -2.226773 H 2.463661 2.470953 1.345276 H 1.218726 3.373480 1.082095 H -0.832330 2.766723 2.168998 H -0.828467 4.325092 2.048559 H -2.698881 2.427145 -0.728721 H -1.640253 3.318558 0.003457 H -1.061123 3.039854 -2.084346 H -0.602003 3.477716 -3.531527 H 0.031817 -0.449343 -3.161644 H -0.582094 1.031455 -3.008314 H -2.927523 -1.759643 -1.861634 H -2.348891 -0.564159 -2.664777 O -0.480696 -0.119814 -0.014786 H 0.469112 -0.000174 0.138914 H -0.573318 -0.045629 -0.994613 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.634791676 -1596.608450092 0.71678 MP2 -1600.841903254 -1600.809253374 0.88844 ========================================================== Isomer: N = 21 5^12 B (Rg = 4.113 A) ---------------------------------------------------------- O 0.313878 -2.777700 -2.938783 O -1.856803 -3.249713 -1.206332 O 0.242563 -0.163335 -4.007716 O 2.430821 1.257853 -3.111065 O 3.806015 -0.262107 -1.388789 O 3.863779 0.727360 0.981541 O 2.444466 3.055436 1.055779 O 2.607932 -0.942074 2.758038 O 1.893159 -3.258453 1.478882 O 0.408884 0.274021 3.888594 O -0.880247 -3.410770 1.537612 O 2.652863 -2.855419 -1.184336 O 0.164943 2.800355 2.683380 O -2.060263 2.936560 1.282524 O -1.413057 3.255189 -1.397194 O -3.308354 -0.812922 -1.193108 O -3.300072 0.375995 1.314089 O -1.901019 -1.200171 3.032511 O 1.450297 3.492672 -1.624510 O -2.201230 1.012211 -3.089234 H 1.087837 -2.815953 -2.344724 H -0.464521 -2.978246 -2.366736 H 2.408688 -3.049402 -0.246628 H 3.280677 -3.545844 -1.448931 H 2.151577 -2.415365 1.947553 H 2.370577 -3.963689 1.961714 H 3.096831 -0.346730 2.120374 H 3.259219 -1.182145 3.457600 H 1.210982 -0.158689 3.489386 H 0.569327 0.264050 4.849059 H 0.255098 1.937634 3.151605 H 0.979050 2.897659 2.137245 H 2.992273 2.223025 1.031073 H 3.051177 3.766228 1.316258 H 3.830626 0.336339 0.022935 H 4.807597 0.782828 1.213112 H 3.379843 -1.145846 -1.379650 H 3.298007 0.299638 -2.052364 H 2.078620 2.058017 -2.661674 H 1.641695 0.765480 -3.461626 H 1.791552 3.349880 -0.718659 H 0.479500 3.387103 -1.556644 H -1.688053 3.193264 -0.449648 H -1.828188 4.054065 -1.755417 H -1.192582 2.868660 1.800821 H -2.584747 3.604817 1.749638 H -2.872732 1.259510 1.341041 H -2.821813 -0.193668 1.978674 H -1.111573 -0.726820 3.373408 H -1.553009 -1.973026 2.535660 H 0.110626 -3.396900 1.527590 H -1.128223 -4.261415 1.934233 H -1.538971 -3.302580 -0.283116 H -2.409602 -2.438127 -1.244117 H -3.086924 -0.392624 -0.327021 H -4.283564 -0.864260 -1.141066 H -1.913747 1.733735 -2.496472 H -2.621072 0.347518 -2.501173 H 0.237646 -1.087566 -3.662408 H -0.621032 0.227806 -3.746759 O -5.781825 -0.225968 0.162563 H -5.048871 0.060112 0.755382 H -6.218979 0.589129 -0.124667 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.633735862 -1596.606926453 0.72951 MP2 -1600.836062362 -1600.802525435 0.91257 ========================================================== Isomer: N = 21 5^12 C (Rg = 6.764 A) ---------------------------------------------------------- O -1.494935 0.450713 3.415257 O 0.852146 1.854378 3.347439 O 0.796092 3.585035 1.388650 O 2.775979 2.995230 -0.400329 O 2.874868 -0.090665 2.921785 O 1.781379 -2.490711 2.559469 O -0.999196 -2.295247 2.804993 O -2.136770 -2.939889 0.506633 O -0.089540 -3.644709 -1.342408 O 2.339720 -3.326728 -0.095159 O 3.664798 -1.404905 -1.277561 O 4.145124 0.634198 0.499722 O -3.379999 -0.693062 -0.513444 O -2.377256 0.000071 -2.901714 O -3.112436 1.334771 1.249189 O -0.291534 -1.745522 -3.490107 O -1.654531 3.352644 -0.032902 O -1.164743 2.570540 -2.530665 O 1.599836 2.260267 -2.874971 O 2.152655 -0.290482 -3.391816 H -1.341232 -0.499527 3.221152 H -2.098454 0.767354 2.706563 H -0.004447 1.349762 3.408014 H 1.555896 1.179680 3.222813 H 0.813776 2.905099 2.147882 H 0.835758 4.456522 1.815775 H 2.071144 3.242004 0.258357 H 3.365053 3.765314 -0.461885 H 2.004770 2.540390 -2.024204 H 0.628727 2.397958 -2.772406 H 1.938308 0.672863 -3.193823 H 2.627431 -0.284875 -4.236958 H 3.154839 -1.005285 -2.018036 H 3.870931 -0.662328 -0.649423 H 3.728828 0.399097 1.358694 H 3.694450 1.452854 0.202412 H 2.455356 -0.996137 2.788374 H 3.476143 -0.186306 3.676115 H 1.957472 -2.805810 1.644787 H 0.800126 -2.450196 2.653239 H 2.848039 -2.572153 -0.552937 H 2.942703 -4.087487 -0.097393 H 0.800179 -3.581349 -0.906019 H -0.166310 -4.551400 -1.679997 H -0.223153 -2.392117 -2.757206 H 0.557011 -1.251988 -3.483244 H -1.655544 -0.626197 -3.159540 H -1.949519 0.876937 -2.800951 H -1.357272 2.862942 -1.586513 H -1.583249 3.233516 -3.101403 H -2.214773 2.693653 0.442045 H -0.823905 3.428564 0.487235 H -3.134504 0.584382 0.588375 H -4.051066 1.489133 1.454699 H -3.055175 -0.449338 -1.430705 H -4.363302 -0.658755 -0.515445 H -2.629953 -2.173133 0.120738 H -1.457509 -3.186901 -0.157069 H -1.440534 -2.527711 1.925935 H -1.399654 -2.887398 3.460275 O -6.025794 -0.120451 0.139365 H -6.581988 -0.775624 0.609558 H -6.645432 0.346530 -0.458390 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.642255908 -1596.639351970 0.07902 MP2 -1600.846910563 -1600.841629079 0.14371 ========================================================== Isomer: N = 21 5^12 D (Rg = 6.919 A) ---------------------------------------------------------- O -2.970938 1.691489 2.280746 O -4.170642 0.334477 0.214888 O -3.260861 1.281395 -2.187614 O -1.386267 -0.017488 3.733893 O -1.871925 -0.679799 -3.504607 O 0.782248 0.027054 -3.743467 O 2.380707 -1.700552 -2.289809 O 3.432502 -0.283211 -0.135240 O 2.589240 -1.291349 2.189902 O 1.252186 0.679340 3.490281 O -1.213437 3.766519 1.131667 O 1.390814 3.135500 1.855457 O 2.818451 2.530010 -0.467681 O 1.062088 2.726745 -2.595159 O -1.409104 3.496626 -1.620032 O -1.686583 -2.731906 2.599808 O 0.787204 -3.513029 1.606438 O -3.423102 -2.512794 0.455639 O 0.599329 -3.768108 -1.155015 O -2.004412 -3.113003 -1.851191 H -2.418143 1.090176 2.845062 H -3.534002 2.196831 2.891625 H -0.427550 0.238257 3.688780 H -1.575291 -0.198850 4.669293 H 1.783719 -0.043888 3.057350 H 1.783800 1.006831 4.233561 H 2.900628 -0.933021 1.305242 H 3.360966 -1.729434 2.583538 H 3.113228 -0.792377 -0.919037 H 4.418590 -0.290184 -0.156941 H 1.835164 -1.095825 -2.853899 H 3.010377 -2.135945 -2.888635 H 1.209447 -3.086701 -1.496519 H 0.675875 -3.725974 -0.167492 H -0.105128 -3.286954 1.972946 H 1.352560 -2.743352 1.810916 H -2.328431 -2.700064 1.844178 H -1.601330 -1.809453 2.905018 H -2.936685 -2.776891 -0.367513 H -3.640132 -1.568756 0.337610 H -1.083592 -3.391289 -1.608416 H -1.900623 -2.289519 -2.364116 H -2.407285 0.028420 -3.058673 H -2.388676 -0.966488 -4.276125 H -0.175511 -0.226760 -3.695184 H 0.967736 0.205337 -4.680298 H 0.997399 1.804430 -2.907113 H 1.715038 2.706726 -1.847712 H 2.337910 2.804960 0.353007 H 3.000904 1.575575 -0.350394 H 0.475404 3.415824 1.598061 H 1.276941 2.291759 2.331545 H -1.282405 3.723444 0.143038 H -1.797213 3.058731 1.463829 H -0.513539 3.271735 -1.983500 H -1.968331 2.720025 -1.810907 H -3.990183 1.750201 -2.627965 H -3.624795 0.952288 -1.323048 H -3.766592 0.828505 0.976210 H -5.129675 0.322640 0.377592 O 6.201864 -0.120465 0.069961 H 6.397909 0.833529 0.125794 H 6.752046 -0.452769 -0.666289 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.617559459 -1596.613929187 0.09878 MP2 -1600.808484368 -1600.801778052 0.18249 ========================================================== Isomer: N = 24 4^6 6^8 A (Rg = 14.698 A) ---------------------------------------------------------- O 3.244083 1.323847 2.550794 O 1.357110 3.192135 2.670109 O -1.294649 2.472558 3.333922 O -1.861387 -0.057657 3.935652 O 0.148274 -2.035801 3.812723 O 2.647349 -1.358998 3.202397 O 4.360762 0.610178 0.060683 O 3.763875 -2.076288 0.712278 O -1.358233 -3.644450 2.049497 O -3.369687 -1.666833 2.171071 O -2.347292 3.582956 0.961229 O 0.304887 4.306985 0.301291 O -3.244084 -1.323849 -2.550790 O -2.647355 1.358992 -3.202411 O -0.148275 2.035791 -3.812717 O 1.861394 0.057654 -3.935635 O 1.294651 -2.472566 -3.333932 O -1.357109 -3.192135 -2.670113 O -4.360753 -0.610170 -0.060676 O -3.763875 2.076292 -0.712292 O 1.358226 3.644452 -2.049494 O 3.369686 1.666841 -2.171058 O 2.347291 -3.582960 -0.961236 O -0.304890 -4.306973 -0.301289 H 1.692233 -1.604146 3.401325 H -0.474946 -1.278896 3.897641 H -1.632717 0.886831 3.676285 H -0.340286 2.660930 3.185954 H 2.049524 2.465094 2.602148 H 2.972416 0.429217 2.857875 H 3.991481 -1.178156 0.380947 H -2.725883 -2.399896 2.042117 H -0.642013 4.068256 0.422322 H -2.972421 -0.429220 -2.857876 H -1.692237 1.604138 -3.401333 H 0.474948 1.278887 -3.897629 H 1.632723 -0.886836 -3.676277 H 0.340287 -2.660936 -3.185964 H -2.049525 -2.465094 -2.602150 H -3.991477 1.178161 -0.380955 H 2.725879 2.399902 -2.042106 H 0.642011 -4.068249 -0.422322 H 3.627830 1.178916 1.656007 H -1.749357 2.812984 2.530211 H -0.287262 -2.653324 3.182010 H 3.954261 1.001262 -0.772089 H -0.952900 -3.865763 1.155833 H -2.859457 2.987715 0.332306 H -3.335297 1.923185 -1.584976 H 2.910838 1.026707 -2.761227 H -0.766169 -3.922812 -1.081316 H 3.335291 -1.923183 1.584960 H -2.910838 -1.026703 2.761245 H 0.766168 3.922821 1.081314 H -3.954253 -1.001250 0.772099 H 0.952894 3.865770 -1.155830 H 2.859459 -2.987714 -0.332320 H -3.627824 -1.178915 -1.656000 H 0.287257 2.653317 -3.182003 H 1.749358 -2.812994 -2.530220 H 1.736691 3.860036 3.263431 H -2.267783 0.004413 4.814958 H 3.165011 -1.687179 3.955077 H 5.311242 0.798274 0.001452 H -1.622640 -4.494417 2.436659 H -2.912980 4.358136 1.106794 H -5.311233 -0.798265 -0.001444 H 1.622629 4.494417 -2.436664 H 2.912978 -4.358141 -1.106796 H -3.165012 1.687169 -3.955096 H 2.267794 -0.004409 -4.814939 H -1.736694 -3.860039 -3.263429 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.7478881244 -1824.7510649349 -0.0864454 MP2 -1829.5486372221 -1829.5510949945 -0.00245777 ========================================================== Isomer: N = 24 4^6 6^8 B (Rg = 2.654 A) ---------------------------------------------------------- O -4.421843 -0.014221 -1.778086 O -1.854732 -0.015445 -2.665135 O -0.099878 -1.920296 -3.754938 O -0.044327 -3.892218 -1.993092 O -1.989990 -3.752420 0.066373 O -4.140776 -2.134831 0.124092 O -4.164643 2.099877 0.134543 O -4.248174 -0.023874 2.043570 O 0.098437 -3.904350 1.980574 O 2.041781 -3.752613 -0.078953 O 1.627635 0.039883 -2.729888 O -0.158797 1.943735 -3.755556 O 4.421780 0.014210 1.778070 O 4.140787 2.134827 -0.124098 O 1.989998 3.752412 -0.066429 O 0.044385 3.892187 1.993071 O 0.099971 1.920325 3.754980 O 1.854686 0.015349 2.665142 O 4.164654 -2.099879 -0.134562 O 4.248210 0.023882 -2.043588 O -0.098476 3.904372 -1.980594 O -2.041767 3.752608 0.078974 O -1.627628 -0.039765 2.729959 O 0.158704 -1.943755 3.755582 H -3.288152 -2.664353 0.100531 H -1.413366 -3.750628 -0.730943 H -0.067313 -3.147060 -2.673448 H -0.879719 -1.364076 -3.525969 H -2.835320 -0.014076 -2.479806 H -4.387401 -0.795397 -1.183339 H -4.269703 0.758561 1.449411 H 1.465985 -3.758170 0.718944 H 0.621764 1.378282 -3.551064 H 4.387339 0.795390 1.183329 H 3.288162 2.664350 -0.100567 H 1.413383 3.750607 0.730895 H 0.067394 3.147055 2.673456 H 0.879762 1.364048 3.525975 H 2.835271 0.014016 2.479796 H 4.269731 -0.758558 -1.449436 H -1.465992 3.758201 -0.718938 H -0.621823 -1.378258 3.551082 H -4.392602 0.765348 -1.180837 H 0.659529 -1.332004 -3.534031 H -1.356129 -3.741277 0.818992 H -3.321156 2.644087 0.110637 H 0.126854 -3.164960 2.666932 H 2.619283 0.032599 -2.612694 H 4.267459 0.802315 -1.444173 H -1.406768 3.740989 0.830744 H 0.917268 -1.363583 3.513541 H -4.267404 -0.802312 1.444161 H 1.406802 -3.741029 -0.830739 H -0.917326 1.363532 -3.513482 H 3.321169 -2.644093 -0.110645 H -0.126928 3.164962 -2.666929 H -2.619273 -0.032529 2.612732 H 4.392562 -0.765355 1.180814 H 1.356128 3.741276 -0.819039 H -0.659486 1.332075 3.534137 H -1.449718 -0.025701 -1.770825 H -0.050685 -4.719141 -2.500147 H -4.846441 -2.799456 0.159259 H -4.881542 2.752095 0.174222 H 0.102978 -4.735550 2.480607 H 1.283896 0.052423 -1.810067 H 4.881557 -2.752094 -0.174195 H -0.103022 4.735554 -2.480655 H -1.283861 -0.052222 1.810148 H 4.846456 2.799451 -0.159204 H 0.050747 4.719131 2.500091 H 1.449658 0.025544 1.770838 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.7155665543 -1824.7139176667 0.044869 MP2 -1829.5357347097 -1829.5160509830 0.535621 ========================================================== Isomer: N = 24 5^12 6^2 A (Rg = 14.513 A) ---------------------------------------------------------- O 4.119049 -1.738136 -0.752947 O 4.420487 0.672246 0.764324 O 3.464524 2.752685 -0.756021 O 1.731391 4.113710 0.672823 O -0.554767 4.427782 -0.811122 O -2.785604 3.504619 0.727514 O -4.139086 1.609415 -0.730963 O -4.419271 -0.548542 0.733430 O -3.574711 -2.715370 -0.721034 O -1.620305 -4.149637 0.801663 O 0.671705 -4.400591 -0.683805 O 2.690779 -3.530370 0.749484 O 2.553473 -1.009320 -3.004522 O 2.172576 1.623710 -3.021580 O -0.439872 2.651654 -3.018501 O -2.535572 1.011878 -2.997813 O -2.125118 -1.767837 -2.973761 O 0.347978 -2.750611 -2.981348 O -2.693713 -0.378285 2.971657 O -1.644228 2.226478 3.003313 O 0.989893 2.599297 2.952090 O 2.706116 0.375228 3.028539 O 1.720526 -2.097652 2.999293 O -1.061007 -2.478361 3.039650 H 1.753282 -1.583857 -2.996142 H 2.272281 0.622712 -2.999419 H 0.458553 2.247545 -3.014546 H -1.716768 1.596822 -2.989434 H -2.222299 -0.787616 -2.978243 H -0.568805 -2.336351 -2.961208 H -2.285577 0.518188 2.970593 H -0.643647 2.324730 2.968640 H 1.557655 1.794644 2.970494 H 2.290729 -0.540640 3.002432 H 0.739729 -2.188289 3.004842 H -1.642835 -1.658408 3.000492 H 3.096269 -1.283389 -2.231630 H -0.464144 3.273620 -2.257154 H -2.639450 -2.090158 -2.200000 H -2.384414 3.073107 1.513643 H 3.839415 0.559584 1.548241 H 1.910344 -3.873055 0.193966 H -0.172766 -4.346369 -0.161754 H -2.321592 -3.691653 0.290507 H -3.915825 -1.945774 -0.190112 H -4.322465 0.292326 0.168847 H -3.673800 2.323619 -0.219631 H -2.032320 3.861408 0.209839 H 0.277176 4.356165 -0.269875 H 2.406862 3.589496 0.122276 H 3.848292 2.007170 -0.222604 H 4.350216 -0.166307 0.259663 H 3.632913 -2.413105 -0.206552 H -3.294469 -0.411408 2.193041 H 1.272541 3.119252 2.166077 H 2.039646 -2.608300 2.221191 H 3.031348 2.338470 -1.535370 H -3.576049 1.423468 -1.515262 H -1.437307 -3.572032 1.575074 H 0.536492 -3.839165 -1.479125 H 2.635516 1.911018 -3.824530 H -3.022168 1.261668 -3.799272 H 0.362042 -3.305486 -3.777196 H -1.920976 2.688796 3.810065 H 3.237209 0.394155 3.840135 H -1.321439 -2.940948 3.851618 H 3.187791 -4.318905 1.026045 H 4.964751 -2.151769 -0.997255 H 2.174514 4.943663 0.918045 H -0.617757 5.359816 -1.082223 H -5.351333 -0.581988 1.007943 H -4.358720 -3.232451 -0.974210 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV --------------------------------------------------------- HF -1824.7404653880 -1824.7432855752 -0.0767412 MP2 -1829.5444519682 -1829.5463830480 -0.0525474 ========================================================== Isomer: N = 24 5^12 6^2 B (Rg = 2.448 A) ---------------------------------------------------------- O 4.129436 2.459760 -0.764238 O 2.358367 4.192957 0.710200 O 0.047190 4.540578 -0.764889 O -2.459276 4.128955 0.764640 O -4.193045 2.358375 -0.709803 O -4.541329 0.047361 0.765546 O -4.129597 -2.459445 -0.763518 O -2.357975 -4.192774 0.710298 O -0.047087 -4.540557 -0.765226 O 2.459892 -4.129169 0.763531 O 4.193094 -2.357977 -0.710831 O 4.541093 -0.047110 0.764603 O 2.703580 1.446522 -3.237602 O 0.066556 2.103381 -2.293337 O -2.665963 1.473943 -3.181353 O -2.704447 -1.446407 -3.237252 O -0.067246 -2.103331 -2.293551 O 2.665170 -1.473752 -3.181775 O -1.473378 -2.665679 3.181599 O -2.103746 0.066548 2.293332 O -1.446033 2.703182 3.237854 O 1.474253 2.665134 3.181427 O 2.103723 -0.066997 2.292708 O 1.446987 -2.703830 3.237327 H 2.722599 0.489622 -3.280899 H 0.892079 1.919939 -2.749015 H -1.745157 1.698793 -3.056187 H -2.723481 -0.489510 -3.280593 H -0.892865 -1.919962 -2.749086 H 1.744404 -1.698698 -3.056488 H -1.698459 -1.744935 3.056390 H -1.919994 0.891952 2.749104 H -0.489129 2.722234 3.281049 H 1.699205 1.744401 3.055886 H 1.920336 -0.892504 2.748442 H 0.490092 -2.722970 3.280684 H 3.179830 1.687393 -2.448738 H -3.107655 1.772535 -2.391883 H -0.050386 -1.485903 -1.559526 H -3.801898 0.043478 1.376686 H 2.615763 5.059606 0.995590 H 3.801685 -0.043317 1.375771 H 4.306197 -1.534935 -0.216210 H 3.010079 -3.518918 0.268514 H 0.756422 -4.455836 -0.257596 H -1.534964 -4.305741 0.215594 H -3.519256 -3.009531 -0.268499 H -4.456770 -0.756097 0.257808 H -4.306263 1.535329 -0.215221 H -3.009604 3.518971 0.269452 H -0.756192 4.455897 -0.257051 H 1.535275 4.305900 0.215627 H 4.844437 3.024372 -1.025867 H -1.772108 -3.107505 2.392256 H -1.686991 3.179453 2.449028 H 1.486161 -0.050176 1.558796 H 0.043309 3.801237 -1.376136 H -4.844580 -3.024193 -1.024905 H 3.024427 -4.844448 1.024570 H 5.059662 -2.615403 -0.996440 H 0.049704 1.485885 -1.559371 H -3.180510 -1.687237 -2.448261 H 3.107049 -1.772431 -2.392443 H -1.486417 0.049674 1.559227 H 1.772695 3.107162 2.392090 H 1.687870 -3.180129 2.448497 H 4.456547 0.756419 0.256978 H 3.519320 3.009965 -0.269074 H -3.023705 4.844156 1.026120 H -5.059618 2.616122 -0.995108 H -2.615446 -5.059442 0.995562 H -0.043404 -3.801219 -1.376477 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.7633579934 -1824.7509903284 0.336541 MP2 -1829.4908311881 -1829.4620757286 0.782476 ========================================================== Isomer: N = 24 5^12 6^2 C (Rg = 11.644 A) ---------------------------------------------------------- O -2.502861 1.287170 -3.177753 O -2.347864 -1.484624 -3.189888 O 0.135313 -2.736835 -3.163369 O 2.504589 -1.289641 -3.171630 O 2.350141 1.482069 -3.186918 O -0.133157 2.734557 -3.163663 O 0.086620 -4.439514 -0.729799 O -2.183188 -3.923688 0.711987 O -3.840441 -2.307270 -0.750768 O -4.440778 -0.086178 0.730748 O -0.084606 4.439195 -0.731226 O -2.308211 3.839311 0.746736 O -3.926545 2.182205 -0.714373 O 2.186919 3.928483 0.710368 O 3.926132 -2.187820 -0.708193 O 4.439112 0.084739 0.730432 O 3.843171 2.307915 -0.749514 O 2.307305 -3.843579 0.753801 O 2.733258 0.136592 3.161512 O 1.287226 2.506851 3.173983 O -1.484811 2.350163 3.186844 O -2.739206 -0.132316 3.165826 O 1.482025 -2.346940 3.189936 O -1.289507 -2.500375 3.175198 H -1.635857 1.764043 -3.229883 H -2.905414 1.571958 -2.336168 H 0.724081 2.242457 -3.232916 H -0.085294 3.221313 -2.319832 H 2.363087 0.492521 -3.239732 H 2.803691 1.701876 -2.351937 H 1.637590 -1.766398 -3.225688 H 2.905644 -1.575170 -2.329601 H -0.721907 -2.244827 -3.233764 H 0.086633 -3.223332 -2.319431 H -2.360829 -0.495155 -3.244109 H -2.801817 -1.703190 -2.354791 H -3.370777 2.819990 -0.193264 H -4.654635 2.703121 -1.093038 H -1.505637 4.103525 0.223696 H -2.657113 4.656252 1.141045 H 0.755135 4.297729 -0.219414 H 0.001765 5.306481 -1.161293 H 2.824459 3.372200 0.189538 H 2.708038 4.656681 1.088500 H 4.106540 1.505546 -0.225752 H 4.660246 2.654986 -1.145134 H 4.297061 -0.755507 0.219604 H 5.304914 -0.002960 1.163168 H 3.370596 -2.825159 -0.186269 H 4.653017 -2.709328 -1.088287 H 1.505785 -4.107213 0.228798 H 2.654603 -4.660709 1.149150 H -0.752963 -4.296372 -0.218130 H -0.001009 -5.307038 -1.159149 H -2.820885 -3.368658 0.189934 H -2.704359 -4.650659 1.092424 H -4.105052 -1.505586 -0.226491 H -4.657422 -2.656652 -1.144615 H -4.298037 0.752783 0.217954 H -5.309905 0.000237 1.157137 H -0.495354 2.363731 3.240644 H -1.703893 2.802335 2.350917 H 1.763622 1.639610 3.226744 H 1.573226 2.909105 2.332680 H 2.241475 -0.720727 3.232375 H 3.219334 0.087711 2.317358 H 0.492464 -2.359282 3.243045 H 1.701420 -2.802217 2.355784 H -1.767165 -1.633852 3.228745 H -1.573802 -2.901815 2.332921 H -2.246543 0.724636 3.234481 H -3.226414 -0.084548 2.322235 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.7082632781 -1824.7064875240 0.0483207 MP2 -1829.4946225165 -1829.4897262991 0.133233 ========================================================== QM/MM Simulation Isomers ========================================================== t = 0 fs, R = 4.5 A, N = 18 (Rg = 3.080 A) ---------------------------------------------------------- O -2.136160 -0.704028 0.070242 H -2.351487 -1.686818 0.226583 H -1.658391 -0.640582 -0.823666 O 3.671351 -2.798679 1.519816 H 3.163758 -2.740236 2.407347 H 4.559439 -2.347795 1.704426 O 0.932676 1.694071 3.450039 H 0.328830 0.972478 3.045444 H 0.623444 2.564720 3.057909 O 0.124059 -4.452507 0.853994 H 0.457015 -3.546030 0.502654 H 0.902925 -5.080241 0.669510 O 3.114538 0.257377 4.091965 H 2.290462 0.854371 3.958144 H 3.824481 0.637317 3.484380 O 2.750395 -5.184642 0.261496 H 3.129692 -4.520280 0.925076 H 3.094616 -4.894214 -0.640828 O 0.870179 1.139726 0.087852 H 0.514946 0.629349 0.894482 H 1.872591 0.962478 0.045704 O -0.485009 -0.182845 2.144292 H -1.198860 -0.264732 1.412338 H -0.395152 -1.130788 2.514548 O 1.289241 -2.165523 0.184385 H 2.169578 -2.228893 0.683717 H 1.503857 -1.756722 -0.721209 O 3.553754 0.660260 -0.408115 H 4.208566 0.193852 0.206012 H 4.016339 1.505961 -0.700636 O 4.178239 -3.051128 -1.235771 H 5.152953 -2.881415 -1.420505 H 4.053777 -2.928541 -0.234401 O -0.306328 2.791397 -1.825612 H 0.156693 2.419821 -1.003746 H -0.663525 1.992990 -2.322960 O -2.371674 -3.286341 1.011752 H -2.207854 -3.018632 1.969858 H -1.603143 -3.906602 0.769840 O 2.363501 -2.363563 3.878089 H 2.848804 -2.622648 4.731480 H 2.479441 -1.348420 3.842761 O 2.353994 -1.148804 -2.120012 H 3.009419 -1.926914 -2.074684 H 2.820216 -0.378126 -1.642132 O -0.222267 -2.783734 3.042355 H -0.106486 -3.516636 2.346393 H 0.693550 -2.679246 3.478142 O 4.157304 -1.564074 5.904595 H 5.155693 -1.481078 5.866302 H 3.775164 -0.778269 5.382630 O -0.302528 -0.177770 -1.999997 H 0.505758 -0.641799 -2.400252 H 0.065515 0.334298 -1.198687 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1368.4004276555 -1368.3552224773 1.23010 MP2 -1372.0706215030 -1372.0147636829 1.51997 ========================================================== t = 1000 fs, R = 4.5 A, N = 20 (Rg = 4.314 A) ---------------------------------------------------------- O -2.461760 -0.123602 0.648874 H -3.219750 0.533721 0.706670 H -2.085820 -0.045171 -0.300290 O 4.918721 -1.407602 1.830323 H 5.211227 -1.619137 2.788950 H 4.538741 -0.458631 1.887739 O -0.504486 -4.146595 0.538572 H 0.249393 -3.674605 0.032104 H -0.813478 -4.856189 -0.115600 O 0.450135 -1.194147 4.100420 H -0.028821 -1.518695 4.921524 H 0.671511 -2.039206 3.556165 O 3.326167 -3.540237 1.254032 H 3.864345 -2.694960 1.462954 H 4.005803 -4.273024 1.140109 O 1.125905 0.514982 -1.831353 H 1.641477 -0.359556 -1.741161 H 1.702366 1.053329 -2.475493 O -0.345148 0.654316 2.226981 H -1.152115 0.272708 1.740325 H -0.093737 -0.009818 2.956995 O 1.632914 -3.248226 -0.884542 H 2.277370 -3.388350 -0.105458 H 2.118039 -2.587984 -1.497577 O -2.110081 -2.634017 -2.182770 H -2.598579 -2.816144 -1.308537 H -1.874689 -1.647687 -2.165895 O 3.319057 1.082387 -3.486393 H 4.018046 1.703715 -3.106708 H 3.348602 1.214137 -4.485209 O 5.435445 -1.654458 -0.828371 H 6.310489 -1.217132 -1.055467 H 5.311501 -1.566915 0.180666 O -0.372696 -4.768210 -2.234664 H -1.064124 -4.039773 -2.406135 H 0.482494 -4.288472 -1.982132 O 3.894063 1.100711 2.143225 H 3.049026 1.242292 1.569578 H 4.445732 1.930543 2.002770 O 1.708575 1.471311 0.705975 H 1.440496 1.215805 -0.240490 H 0.897257 1.259071 1.293921 O -2.918235 -2.826659 0.441677 H -2.770588 -1.853400 0.694517 H -2.058225 -3.321355 0.666562 O 5.275453 -1.734170 4.498447 H 4.406822 -1.192167 4.557009 H 5.619514 -1.822476 5.435124 O 3.108777 -1.369953 -2.160590 H 4.008388 -1.542700 -1.699628 H 3.283828 -0.586971 -2.789300 O 0.981444 -3.400567 2.713005 H 0.314756 -3.772951 2.037452 H 1.892881 -3.490113 2.266814 O 3.047073 -0.244281 4.415670 H 3.271983 0.360919 3.628006 H 2.067096 -0.497526 4.310217 O -1.527543 0.099927 -1.898497 H -1.809863 0.598291 -2.725747 H -0.513447 0.247760 -1.825872 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.4682562853 -1520.4497644415 0.50319 MP2 -1524.5419750305 -1524.5169586741 0.68073 ========================================================== t = 2000 fs, R = 4.5 A, N = 17 (Rg = 3.619 A) ---------------------------------------------------------- O 3.228013 -2.693052 0.139572 H 2.863382 -1.811268 0.482522 H 2.615649 -2.992240 -0.617561 O -0.208995 -0.608897 4.778289 H -0.269654 -0.101155 3.892678 H -0.985020 -0.311011 5.337783 O 0.273982 -3.830308 1.778068 H 1.135766 -4.345197 1.949896 H 0.002952 -4.091849 0.822971 O 1.627501 -2.082890 3.416735 H 1.033980 -1.617395 4.107312 H 1.005928 -2.713665 2.909374 O 2.943336 -4.377147 2.306573 H 3.246369 -3.896302 1.462610 H 2.869124 -3.665390 3.019685 O 1.487336 1.056823 -0.606802 H 1.914202 0.566589 0.179202 H 2.268956 1.347208 -1.198909 O -0.187144 0.505462 2.320048 H -0.603991 1.140291 1.632791 H 0.778788 0.393139 2.029375 O 1.975227 -3.446554 -2.213968 H 2.582943 -4.074682 -2.712708 H 2.126345 -2.524616 -2.625862 O -1.849974 -2.132348 -1.462961 H -1.855451 -1.902510 -0.468368 H -1.196029 -1.481676 -1.898627 O 3.615501 1.520547 -2.252326 H 4.466209 1.394176 -1.718667 H 3.758327 2.361572 -2.788380 O 4.970103 -2.242753 -1.982102 H 5.859715 -1.818288 -1.780098 H 4.545064 -2.473487 -1.087436 O -0.244034 -4.246624 -0.829240 H -0.981799 -3.613642 -1.140958 H 0.560409 -4.026617 -1.414417 O -0.987109 1.889558 0.134462 H -0.043013 1.735305 -0.221500 H -1.618385 1.637884 -0.604785 O -1.455332 -1.703474 1.201727 H -1.076879 -0.897541 1.687911 H -0.928227 -2.511219 1.521086 O 2.834392 -1.001478 -3.093903 H 3.708171 -1.472761 -2.842452 H 3.037727 -0.014927 -2.932827 O 2.470590 -0.310089 1.569184 H 3.371751 0.078522 1.811252 H 2.244625 -0.980810 2.312840 O 0.121950 -0.475439 -2.386855 H 0.906211 -0.753828 -2.963568 H 0.530217 0.123799 -1.671564 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1292.3813094986 -1292.3514367205 0.81288 MP2 -1295.8496481903 -1295.8111354777 1.04798 ========================================================== t = 3000 fs, R = 4.5 A, N = 21 (Rg = 4.185 A) ---------------------------------------------------------- O 4.128910 -2.327978 0.909944 H 4.751291 -1.617188 1.323108 H 3.322641 -2.356569 1.536442 O -1.650683 2.003332 4.613878 H -1.612503 1.208022 3.988209 H -0.685733 2.274811 4.763363 O 0.146003 -3.546130 0.561113 H 0.894923 -3.355191 -0.108580 H -0.569013 -4.032451 0.011429 O 3.918781 -4.844504 2.170105 H 4.281927 -4.088136 1.601952 H 4.499053 -5.647002 2.017020 O 3.850848 1.184402 3.209978 H 4.062364 1.827962 3.955199 H 3.190759 1.671572 2.598692 O 1.178338 -0.412664 -1.495661 H 1.454963 -1.384592 -1.345953 H 2.038605 0.045129 -1.824070 O -0.783294 -0.000999 2.840330 H -0.509078 0.460047 1.973773 H 0.090805 -0.250957 3.303008 O 2.249759 -2.890872 -1.040721 H 2.998972 -2.740663 -0.366944 H 2.728139 -3.080093 -1.925808 O -2.809995 -1.974463 -1.238223 H -2.678077 -1.904586 -0.225542 H -2.390963 -1.127815 -1.618397 O 5.623657 -0.375903 1.875510 H 5.007444 0.239638 2.409793 H 6.414755 0.185593 1.604947 O 3.554986 0.596412 -2.193507 H 4.242924 -0.121002 -1.970920 H 4.071279 1.454614 -2.291280 O 5.325710 -1.388071 -1.467962 H 6.242226 -0.985673 -1.336241 H 5.023485 -1.721112 -0.555823 O -1.831295 -4.482846 -1.047631 H -2.211264 -3.547729 -1.221427 H -2.575913 -5.127019 -1.233049 O 1.910156 2.480136 1.798043 H 1.170263 1.971749 1.306385 H 2.226678 3.190457 1.158156 O -0.001647 1.079505 0.441963 H 0.546942 0.490281 -0.190338 H -0.887393 1.193034 -0.033133 O -1.994857 -1.933929 1.331215 H -1.709159 -1.245259 2.024877 H -1.193886 -2.544715 1.194894 O 3.923899 -2.967633 -3.176229 H 4.546688 -2.384416 -2.614987 H 4.143321 -2.781978 -4.136860 O 1.968628 -2.919471 2.514478 H 1.180372 -3.178129 1.916025 H 2.504628 -3.778317 2.639526 O 1.732368 -0.509559 3.778734 H 2.636314 -0.075861 3.605635 H 1.811050 -1.465938 3.425336 O -1.380889 0.223063 -2.099513 H -1.391131 0.677628 -2.993852 H -0.418177 -0.082609 -1.937988 O 1.131106 2.169445 4.468169 H 1.345069 2.466565 3.521775 H 1.280449 1.167056 4.487330 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.4721663640 -1596.4462405950 0.70548 MP2 -1600.7515235946 -1600.7188494798 0.88911 ========================================================== t = 4000 fs, R = 4.5 A, N = 20 (Rg = 2.931 A) ---------------------------------------------------------- O 3.710231 -1.751491 0.822418 H 3.443213 -1.006535 1.467687 H 3.113050 -1.602532 0.005515 O -1.059923 -1.410149 5.120190 H -1.353904 -1.123075 4.187512 H -1.861266 -1.807861 5.570842 O -0.491354 -4.758571 1.096310 H 0.144595 -4.297748 0.441300 H -0.972906 -5.438026 0.520633 O 1.252179 -1.367583 3.603158 H 0.585381 -1.369858 4.374745 H 1.396834 -2.357370 3.377600 O 3.420223 -4.396617 0.933284 H 3.618572 -3.390031 0.961130 H 4.309821 -4.863240 0.931718 O 4.873314 1.325787 0.689300 H 4.192624 1.042837 1.393513 H 4.663840 2.308817 0.490829 O 2.656640 2.295488 -2.168752 H 1.789866 1.771218 -2.030900 H 3.376169 1.587178 -2.296689 O -1.336439 -0.761873 2.477911 H -1.543660 0.057043 1.922803 H -0.325261 -0.826310 2.523920 O 1.278773 -3.815931 -0.754184 H 2.094212 -4.156941 -0.248816 H 1.538950 -2.893851 -1.105344 O -2.772504 -3.246061 -1.258244 H -2.810119 -3.171672 -0.239261 H -3.013004 -2.337956 -1.610921 O 4.486042 0.241527 -1.798864 H 4.608925 0.682366 -0.883383 H 5.310247 -0.332423 -1.906932 O 6.297511 -1.028030 0.124034 H 6.171157 -0.072646 0.437101 H 5.448981 -1.506245 0.408517 O -0.980267 -5.276054 -1.678125 H -1.721935 -4.576175 -1.653901 H -0.108876 -4.766830 -1.589910 O 3.930919 3.700194 -0.178403 H 3.496320 3.188784 -0.945325 H 3.467283 4.595987 -0.184159 O 1.697650 4.877169 -1.655862 H 2.013514 3.994429 -2.044190 H 0.765497 4.730030 -1.313660 O -2.561904 -2.986165 1.434518 H -2.202135 -2.131980 1.857395 H -1.805362 -3.664551 1.484098 O 2.227007 -1.286599 -1.402960 H 1.458287 -0.616346 -1.485263 H 3.042774 -0.784119 -1.752563 O 1.462484 -3.958732 2.855055 H 0.626849 -4.336793 2.412943 H 2.232364 -4.233140 2.251679 O 2.766834 0.407373 2.250238 H 2.117093 1.157365 2.067101 H 2.260680 -0.234040 2.871674 O 0.445442 0.775028 -1.656299 H 0.106677 1.111515 -0.762726 H -0.374842 0.727654 -2.240656 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.4503273231 -1520.4091294558 1.12105 MP2 -1524.5255730312 -1524.4725326544 1.44330 ========================================================== t = 5000 fs, R = 4.5 A, N = 20 (Rg = 3.542 A) ---------------------------------------------------------- O 4.919641 -2.685907 1.195023 H 5.326192 -2.011431 1.841717 H 3.941666 -2.777463 1.468564 O 0.486173 -3.620265 0.105439 H 1.049001 -3.132514 -0.599485 H -0.260495 -4.075435 -0.426716 O 1.954071 -1.629179 4.058824 H 0.946174 -1.514899 4.110682 H 2.109119 -2.245274 3.254235 O 4.418896 -4.919964 3.016909 H 4.972096 -4.534054 2.266957 H 4.468840 -4.238707 3.773819 O 4.952759 1.249842 1.623840 H 5.392839 1.623895 0.799178 H 3.975112 1.535481 1.572461 O 1.769980 0.374575 -0.806757 H 1.826868 -0.641456 -0.863940 H 2.359314 0.714133 -1.568900 O -0.683059 -0.713294 3.709347 H -1.516034 -0.362590 4.146887 H -0.041748 0.082386 3.627675 O 2.017569 -2.253009 -1.650161 H 3.030210 -2.419453 -1.631204 H 1.817002 -1.903177 -2.585500 O -2.379165 -1.850396 -1.262484 H -2.136208 -1.739688 -0.275830 H -1.813488 -1.155357 -1.753309 O 5.854872 -0.838991 3.013796 H 5.452648 -0.031374 2.518908 H 6.778232 -0.551411 3.287195 O 3.310517 1.099098 -2.957243 H 4.285450 0.855676 -2.845049 H 3.315538 2.069622 -3.237450 O 4.689086 -2.475008 -1.492428 H 5.541737 -2.095081 -1.861956 H 4.840386 -2.604472 -0.488930 O -1.627167 -4.422817 -1.412199 H -1.953924 -3.450847 -1.405809 H -2.339192 -4.955465 -1.872782 O 2.344876 2.010741 1.240541 H 2.067243 1.341147 0.512793 H 2.162175 2.921943 0.854670 O -1.313982 -1.817933 1.240039 H -1.049745 -1.459451 2.153411 H -0.598606 -2.486656 0.966590 O 4.474127 -2.642718 4.569875 H 5.037977 -1.945716 4.088073 H 3.535092 -2.252140 4.610566 O 1.634394 -0.786045 -3.970455 H 1.809819 -0.906348 -4.952588 H 2.274602 -0.052560 -3.653782 O 2.361086 -3.312746 2.017542 H 1.643196 -3.540295 1.323156 H 2.776763 -4.191341 2.315756 O 1.309728 1.082896 3.591521 H 1.709628 1.505621 2.753925 H 1.912442 0.303650 3.831611 O -0.555068 -0.132824 -2.345449 H 0.074198 -0.410653 -3.091939 H 0.043027 0.237461 -1.616247 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.4701343551 -1520.4342001684 0.97782 MP2 -1524.5469711576 -1524.5020926034 1.22121 ========================================================== t = 6000 fs, R = 4.5 A, N = 17 (Rg = 3.611 A) ---------------------------------------------------------- O 4.195869 -1.975731 0.999624 H 4.533067 -1.017698 0.916825 H 3.809226 -2.050127 1.942109 O -0.040259 -3.275384 0.453565 H 0.816205 -3.230599 -0.101239 H -0.719504 -2.696318 -0.043666 O 3.017399 -2.047005 3.457151 H 3.346392 -2.271259 4.379568 H 2.197047 -2.649080 3.300942 O 5.050295 0.614580 0.456816 H 5.619633 1.443535 0.481276 H 4.081509 0.946453 0.506315 O 1.487783 -0.318445 -1.350925 H 1.696624 -1.305040 -1.192335 H 1.944979 -0.079243 -2.232585 O -1.043237 0.050889 2.289596 H -0.985187 0.467661 1.363582 H -0.114565 0.177525 2.696910 O 2.344946 -2.856500 -0.831175 H 3.045019 -2.658852 -0.113340 H 2.855646 -2.830930 -1.717187 O -1.958664 -1.515022 -0.373523 H -2.663108 -1.477874 0.342861 H -1.595049 -0.568970 -0.467804 O 2.880111 0.430899 -3.601390 H 3.462252 1.216818 -3.347769 H 2.336667 0.738110 -4.392626 O 5.832184 -1.492380 -1.260047 H 5.740805 -0.562971 -0.865925 H 5.510419 -2.114266 -0.530304 O 2.455025 1.316531 0.568132 H 2.112525 0.642403 -0.121868 H 1.957661 2.176927 0.337877 O -0.664479 0.928099 -0.310134 H 0.087391 0.408221 -0.771839 H -0.360658 1.898679 -0.357563 O -1.744349 -2.546159 2.637716 H -1.581927 -1.537318 2.627762 H -1.292342 -2.905428 1.805308 O 3.818715 -2.117376 -2.996053 H 4.704894 -1.925678 -2.529462 H 3.516344 -1.230535 -3.390511 O 0.851634 -3.538800 3.051450 H 0.696375 -3.627491 2.047595 H -0.062961 -3.294095 3.414637 O 1.582551 0.287133 2.963199 H 1.982955 0.729810 2.138666 H 2.160582 -0.522231 3.167977 O 0.826075 3.298636 -0.490692 H 0.689362 4.231110 -0.137512 H 1.208778 3.407288 -1.420191 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1292.3881135720 -1292.3547175994 0.90875 MP2 -1295.8568169483 -1295.8148847942 1.14103 ========================================================== t = 7000 fs, R = 4.5 A, N = 22 (Rg = 2.940 A) ---------------------------------------------------------- O -2.368678 1.261413 1.015339 H -2.503205 0.418510 0.460532 H -2.526885 2.012575 0.340180 O 3.915667 -2.184013 0.247436 H 4.448409 -1.372658 0.526004 H 3.433794 -2.501449 1.087045 O -2.413887 2.887302 -1.188511 H -1.744313 3.636577 -1.019946 H -1.897280 2.201143 -1.735091 O -2.612332 -0.580221 -1.038892 H -3.391932 -0.463776 -1.663563 H -1.840078 -0.054444 -1.462018 O 0.560800 -3.818654 0.556658 H 1.040855 -3.514170 -0.290063 H -0.427384 -3.638020 0.378148 O 1.189449 -0.876848 3.385962 H 1.400706 -0.968668 4.364052 H 1.637039 -1.669382 2.922239 O 1.563105 2.092313 -1.200206 H 2.075188 2.080766 -0.318332 H 2.267472 1.861426 -1.900777 O -0.659265 3.279958 1.918541 H -1.350669 2.555202 1.754500 H 0.131120 2.806381 2.361923 O 0.172186 -0.830037 -4.000364 H -0.222847 -1.706567 -3.659693 H 1.180881 -0.963148 -4.015055 O -1.557663 -0.700020 2.836081 H -1.797243 0.136579 2.308963 H -0.552243 -0.676108 2.983884 O 1.911826 -2.728104 -1.538663 H 2.668164 -2.556898 -0.873857 H 2.166628 -2.164701 -2.350811 O -1.969620 -3.065471 -0.173744 H -2.428548 -3.156288 0.736924 H -2.215890 -2.123171 -0.487532 O 3.721038 1.418468 -2.778264 H 4.414742 1.194471 -2.076599 H 4.140933 2.111509 -3.374946 O 5.089005 -2.137174 -2.299296 H 5.993130 -1.712729 -2.184169 H 4.729674 -2.304767 -1.363495 O -0.590483 -3.078766 -2.621853 H -1.214390 -3.230704 -1.835201 H 0.350378 -3.084785 -2.235148 O 3.349531 2.206337 0.920286 H 3.743866 3.132195 0.964497 H 4.134474 1.580245 0.802874 O -0.117058 4.248337 -0.565674 H 0.555158 3.551993 -0.873218 H -0.279803 4.060919 0.425162 O -3.019024 -2.885478 2.318532 H -2.439528 -2.065481 2.530692 H -3.683659 -2.957818 3.064353 O 2.885910 -1.101089 -3.516713 H 3.756087 -1.586262 -3.283528 H 3.092461 -0.117889 -3.337839 O 2.368204 -3.128941 2.357377 H 1.615042 -3.404976 1.709397 H 2.673861 -3.982876 2.790950 O 1.397390 1.781152 2.787951 H 2.160842 1.914218 2.126417 H 1.349439 0.782085 2.974786 O -0.733804 0.963696 -2.207287 H -0.409250 0.371794 -2.979831 H 0.115153 1.370663 -1.807786 --------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV --------------------------------------------------------- HF -1672.4931009938 -1672.4400577475 1.44338 MP2 -1676.9801582497 -1676.9154016148 1.76212 ========================================================= t = 8000 fs, R = 4.5 A, N = 18 (Rg = 4.156 A) --------------------------------------------------------- O 3.796703 -2.192373 0.383666 H 4.260320 -1.310946 0.648833 H 3.175674 -2.400787 1.168727 O -0.662636 -2.735361 1.602311 H -0.591023 -1.711898 1.536734 H -0.720413 -3.047390 0.628287 O 1.485530 -0.942013 3.760263 H 0.639385 -1.288211 4.212749 H 1.867678 -1.759412 3.284722 O 3.174267 -4.979683 0.508836 H 3.686137 -4.137797 0.278662 H 3.043311 -5.495192 -0.341491 O 1.646195 0.404452 -2.266890 H 1.627769 -0.591604 -2.054604 H 2.457883 0.534915 -2.873974 O -0.182324 -0.109517 1.630368 H 0.075164 0.663184 1.019205 H 0.467981 -0.097019 2.408402 O 1.963323 -2.278607 -1.671823 H 2.602959 -2.228224 -0.878756 H 2.574506 -2.348082 -2.493582 O 4.982988 0.088064 1.053206 H 4.470928 0.378232 1.894683 H 5.373128 0.929451 0.666207 O 3.838651 0.658194 -3.908909 H 4.564051 1.213546 -3.478135 H 3.704378 1.057079 -4.825842 O 5.710898 -2.347254 -1.600422 H 6.504615 -1.792206 -1.335976 H 5.056447 -2.318506 -0.822874 O -0.489189 -3.246788 -1.051998 H -1.025301 -3.180334 -1.896680 H 0.448158 -2.905488 -1.279384 O 2.049890 2.909801 1.969841 H 2.257313 3.857124 1.713800 H 1.513755 2.511277 1.196272 O 0.693960 1.831232 -0.109803 H 1.241010 1.248234 -0.744937 H 0.059176 2.316567 -0.738980 O -0.902319 -2.217253 4.286523 H -1.868042 -2.104124 4.527841 H -0.875461 -2.541073 3.319782 O 3.840062 -2.093878 -3.569060 H 4.667265 -2.273237 -2.999430 H 3.902040 -1.116614 -3.847395 O 1.981379 -3.153463 2.197124 H 0.979134 -3.123024 2.003362 H 2.309712 -4.036091 1.806666 O 3.434851 0.870920 3.091496 H 2.918936 1.696280 2.778877 H 2.739839 0.247644 3.500871 O -0.230873 2.403064 -2.679430 H 0.050636 2.977237 -3.452359 H 0.400930 1.605013 -2.657888 --------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV --------------------------------------------------------- HF -1444.4426137273 -1444.4156299713 0.73426 MP2 -1448.3205653899 -1448.2855366809 0.95318 ========================================================= t = 9000 fs, R = 4.5 A, N = 19 (Rg = 3.738 A) --------------------------------------------------------- O 4.038699 -2.617666 0.379250 H 4.590318 -1.912408 0.874803 H 3.464544 -3.061129 1.095844 O 0.064330 -2.771748 0.705305 H 0.682159 -2.308402 0.031130 H -0.552413 -3.362565 0.139508 O 3.122368 -1.091164 3.427424 H 4.006311 -0.929023 2.951586 H 2.763103 -1.971770 3.068615 O 4.508526 1.801925 1.270067 H 4.967578 2.443099 0.645658 H 3.530094 2.084350 1.312900 O 1.566956 1.043868 -1.373314 H 1.618387 0.064809 -1.077106 H 2.369477 1.171818 -1.994994 O -1.416070 0.420051 3.327177 H -0.398791 0.550482 3.369112 H -1.791608 0.911684 4.114984 O 1.868052 -1.607638 -0.906307 H 2.723372 -1.952479 -0.465750 H 2.020246 -1.710750 -1.910426 O -2.042671 -1.499803 -1.756861 H -1.989460 -0.950758 -0.902450 H -1.390058 -1.068220 -2.413804 O 5.324199 -0.682392 1.798839 H 4.993503 0.272690 1.602123 H 6.326732 -0.630731 1.723788 O 3.731771 1.023380 -3.060432 H 4.611922 0.857427 -2.589837 H 3.930469 1.733935 -3.748054 O 4.585351 -2.796140 -2.323353 H 5.551568 -2.569261 -2.484044 H 4.464690 -2.855186 -1.313290 O -1.559654 -4.031954 -1.061915 H -1.832964 -3.087907 -1.358295 H -1.825758 -4.646548 -1.807124 O 1.820564 2.300186 1.070130 H 1.871262 1.835212 0.163909 H 0.886365 2.694458 1.079589 O -0.735790 2.084162 -0.146372 H 0.002854 1.805433 -0.780799 H -1.148053 1.219998 0.195948 O -1.448639 -0.435537 0.763847 H -1.574805 -0.108244 1.726869 H -0.922429 -1.302836 0.856997 O 2.557756 -1.435100 -3.540062 H 3.308716 -2.093266 -3.320293 H 3.011515 -0.522096 -3.556758 O 2.172672 -3.410163 2.268774 H 1.328963 -3.147776 1.746880 H 1.911886 -4.202908 2.828660 O 1.225342 0.850774 3.374362 H 1.553281 1.413080 2.593710 H 1.944506 0.138146 3.518987 O -0.042788 -0.403485 -3.266494 H 0.759329 -0.919643 -3.615883 H 0.337634 0.379861 -2.754273 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1368.4142261632 -1368.3953620364 0.51332 MP2 -1372.0778245860 -1372.0522934963 0.69474 ========================================================== t = 11000 fs, R = 4.5 A, N = 20 (Rg = 3.617 A) ---------------------------------------------------------- O -1.967981 1.162484 1.110092 H -2.019158 2.040561 1.597662 H -1.978829 1.386663 0.113514 O 4.982839 -1.062338 -0.111463 H 5.709659 -0.517721 -0.549840 H 4.570148 -0.444041 0.596309 O -1.717236 1.769615 -1.535214 H -2.279387 1.966821 -2.345166 H -1.101797 0.991792 -1.801930 O 0.515261 -4.361787 1.050903 H 0.535657 -3.736456 0.246603 H -0.433615 -4.705400 1.077035 O 2.384421 -1.038645 3.251625 H 1.506694 -0.821962 2.783878 H 2.533131 -2.039705 3.105820 O 4.751646 -3.699828 0.568935 H 4.908215 -2.706090 0.390908 H 5.648045 -4.104641 0.767688 O 3.946331 3.137729 2.491993 H 4.647660 3.772533 2.823515 H 3.323954 3.685870 1.891731 O 2.057271 0.906074 -0.439528 H 2.737008 0.829837 0.326594 H 2.636305 1.078642 -1.269743 O 0.361881 -0.251448 1.551124 H -0.473675 0.326164 1.484685 H 0.994317 0.084453 0.834606 O 0.354910 -2.747543 -1.152779 H 1.354246 -2.739791 -1.358034 H 0.020430 -1.834203 -1.447436 O 3.523726 1.321196 -2.701111 H 4.532230 1.304563 -2.632956 H 3.314019 2.167775 -3.209964 O 3.086476 -2.566117 -1.490136 H 3.410731 -3.420477 -1.053133 H 3.692385 -1.847363 -1.095662 O -2.051631 -3.953157 -0.219508 H -2.280028 -3.159598 0.377571 H -1.283144 -3.640127 -0.799330 O 2.424189 4.578031 0.782936 H 2.825096 4.963667 -0.054006 H 1.556784 4.120228 0.498843 O 0.372331 3.073422 -0.194460 H 1.031672 2.301150 -0.261999 H -0.439270 2.795737 -0.735711 O -2.097100 -1.666609 1.282451 H -2.389730 -0.697629 1.246889 H -1.114106 -1.633887 1.522637 O 2.171652 -0.953034 -3.573691 H 2.584131 -1.691691 -3.011336 H 2.768533 -0.139244 -3.450781 O 2.713177 -3.613809 2.449977 H 1.863557 -3.980120 2.015167 H 3.456579 -3.752894 1.771349 O 3.766438 0.595018 1.623649 H 3.896604 1.529939 2.028176 H 3.342910 0.033620 2.371754 O 0.110525 -0.118230 -2.054198 H 0.669746 -0.444931 -2.847907 H 0.806916 0.237175 -1.397494 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1520.4571385904 -1520.4275630718 0.80479 MP2 -1524.5382588572 -1524.4995345304 1.05374 ========================================================== t = 12000 fs, R = 4.5 A, N = 23 (Rg = 3.343 A) ---------------------------------------------------------- O -2.397601 -0.805782 1.561512 H -3.367515 -1.050756 1.654116 H -2.280798 -0.455394 0.604461 O 4.246003 -2.251385 0.086128 H 5.038718 -1.824001 0.565030 H 3.477817 -2.227416 0.759996 O 4.305146 -0.143771 4.824403 H 4.235398 0.672726 5.400706 H 3.435842 -0.191705 4.284177 O 0.612769 -3.445438 -0.251830 H 0.339497 -2.728307 -0.929283 H 1.388716 -3.931546 -0.703597 O 2.051145 -0.255180 3.362377 H 1.052129 -0.080996 3.498481 H 2.092977 -1.110207 2.796228 O 5.391517 0.914074 -2.159279 H 5.554780 1.116383 -1.171236 H 6.069076 1.461301 -2.666545 O 3.579835 -4.185147 3.300164 H 3.861795 -4.971769 3.852371 H 4.315747 -3.478716 3.400111 O 5.790115 1.643876 0.454035 H 6.510243 2.352933 0.462274 H 4.926466 2.143118 0.674864 O 0.590272 1.038445 -0.973955 H 0.900550 1.284572 -0.029548 H 1.353735 1.333021 -1.585783 O -0.534957 0.507901 3.074208 H -1.269088 -0.014305 2.595605 H -0.150182 1.152390 2.396648 O 0.166787 -1.443653 -2.032385 H 0.342164 -0.568024 -1.537578 H 0.752090 -1.372058 -2.865932 O 6.312790 -0.897634 1.282391 H 6.054882 0.065014 1.047512 H 7.295200 -0.975960 1.083706 O 2.779334 1.725757 -2.478028 H 3.713211 1.323792 -2.395030 H 2.921096 2.722529 -2.313379 O 4.314085 -1.572213 -2.539785 H 4.826298 -0.691269 -2.529734 H 4.278795 -1.859867 -1.560503 O 2.968205 -4.119039 -1.500058 H 3.533559 -3.613940 -0.822219 H 3.218268 -3.739362 -2.398324 O 3.633834 3.321056 0.820856 H 3.514697 3.641597 -0.142453 H 3.966985 4.123612 1.332061 O 3.530029 4.273727 -1.754143 H 3.082639 5.141654 -1.999584 H 4.522453 4.429331 -1.877274 O -1.619913 -3.518029 1.390466 H -1.752062 -2.527358 1.541850 H -0.808408 -3.619455 0.787626 O 5.428229 -2.240156 3.528764 H 5.810214 -1.768195 2.712250 H 5.075125 -1.489705 4.127618 O 2.082389 -0.676095 -3.815638 H 2.923898 -1.141693 -3.475884 H 2.195181 0.298794 -3.560264 O 2.142162 -2.453345 1.812817 H 1.465309 -2.877541 1.177034 H 2.531558 -3.217966 2.373829 O 1.552633 1.683601 1.461789 H 2.321756 2.330186 1.278042 H 1.906930 1.020058 2.148917 O -1.992906 0.039637 -0.948094 H -1.696515 -0.726464 -1.540004 H -1.201062 0.679421 -0.947445 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1748.5392038617 -1748.4856768383 1.45654 MP2 -1753.2338727954 -1753.1698908056 1.74104 ========================================================== t = 13000 fs, R = 4.5 A, N = 21 (Rg = 3.877 A) -------------------------------------------------- O -1.639381 0.086130 0.821414 H -2.567110 0.466684 0.886489 H -1.362569 0.153384 -0.161091 O 5.134252 -2.028523 1.644057 H 5.770574 -1.248329 1.833479 H 4.274506 -1.796279 2.146064 O -0.136216 -4.219227 0.082345 H 0.000287 -3.515886 -0.648524 H -0.634948 -4.975113 -0.357459 O 2.676622 -1.341426 2.569594 H 1.844388 -0.810597 2.823754 H 2.338326 -2.294459 2.388233 O 5.638527 0.571765 -1.707082 H 5.545022 1.197967 -0.907662 H 6.547138 0.773169 -2.100088 O 4.229451 -4.378410 0.507044 H 4.723546 -3.710796 1.094602 H 4.315537 -4.019070 -0.431532 O 5.432490 2.297815 0.458791 H 6.311534 2.783962 0.333648 H 4.726887 3.028490 0.283961 O 1.566728 1.430290 -1.373333 H 2.077948 1.163964 -0.522982 H 2.231110 1.256414 -2.132723 O 0.563738 0.422767 2.442912 H -0.288405 0.278577 1.905895 H 1.239025 0.851560 1.824015 O -0.061165 -2.327769 -1.862283 H -0.414310 -1.377629 -1.771129 H 0.902779 -2.207752 -2.197213 O 6.558017 0.241098 1.921919 H 6.112713 1.030648 1.460737 H 7.538198 0.453178 1.976751 O 3.438715 0.836724 -3.256452 H 4.286718 0.723427 -2.691438 H 3.722978 1.365655 -4.064536 O 4.689695 -1.929079 -1.058020 H 5.132511 -1.064748 -1.368154 H 4.878734 -1.978027 -0.056916 O -2.552124 -3.597672 -1.779451 H -2.741520 -3.276656 -0.835422 H -1.665764 -3.182237 -2.040788 O 3.723548 4.249235 -0.146923 H 2.706928 4.227270 -0.240841 H 4.049913 4.992131 -0.739856 O 1.051526 3.962521 -0.518390 H 1.196827 3.037256 -0.922878 H 0.240104 3.906161 0.067328 O -2.314137 -2.623113 0.820735 H -1.996844 -1.676040 0.994990 H -1.492635 -3.216739 0.860123 O 2.441287 -1.674372 -2.583320 H 3.234995 -1.943454 -1.999426 H 2.721718 -0.794479 -3.006634 O 1.904434 -3.805557 1.844691 H 1.108285 -4.031670 1.249018 H 2.721276 -4.197393 1.376602 O 2.926088 0.846414 0.872399 H 3.826419 1.312188 0.905172 H 3.019711 0.000993 1.434741 O -0.834541 0.327705 -1.752984 H -1.134563 0.611178 -2.670466 H 0.091453 0.751343 -1.613611 --------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV -------------------------------------------------- HF -1596.4805912435 -1596.4503623004 0.82257 MP2 -1600.7626539756 -1600.7244958792 1.0383 ================================================== t = 14000 fs, R = 4.5 A, N = 24 (Rg = 4.242 A) -------------------------------------------------- O -0.556186 1.740377 2.139729 H -0.308282 2.442127 2.834538 H -0.498380 0.840384 2.619120 O -2.175835 0.548336 0.231172 H -1.696731 1.141094 0.904246 H -1.641542 0.637812 -0.636599 O 3.571930 -1.047104 0.040810 H 4.494309 -0.996778 0.477206 H 2.939143 -1.391616 0.760187 O 1.082791 -0.471277 5.612889 H 0.351070 -0.583841 4.915906 H 1.007799 0.482871 5.963089 O 1.201897 2.234384 6.018889 H 2.101478 2.290093 5.554817 H 0.604666 2.872806 5.511455 O 0.136826 -3.054058 -0.001781 H 0.437668 -2.698864 -0.919360 H -0.045777 -4.032215 -0.147850 O 3.046261 -0.335804 3.766439 H 2.436105 -0.453047 4.581558 H 2.586811 -0.852535 3.020176 O 3.191923 -3.976464 3.038582 H 3.322251 -4.738835 3.676899 H 4.005156 -3.362571 3.153002 O 5.912221 1.759331 0.735142 H 6.173120 2.085769 -0.180146 H 5.212069 2.408811 1.089852 O 2.190487 0.979950 -1.201297 H 2.720850 0.259327 -0.708018 H 2.538952 0.959021 -2.158596 O -0.336179 -0.755446 3.245481 H -1.135213 -1.187569 2.774085 H 0.472708 -1.202695 2.817783 O 1.033195 -2.350992 -2.425462 H 2.046194 -2.308844 -2.527690 H 0.665622 -1.681695 -3.096899 O 6.096575 -0.869743 1.110744 H 6.063850 0.157313 1.059814 H 6.895335 -1.137960 0.558885 O 3.052687 0.416036 -3.778134 H 3.401040 -0.479382 -3.426865 H 3.849550 0.875150 -4.194537 O 3.746385 -1.897878 -2.528106 H 4.671167 -2.242779 -2.733937 H 3.752329 -1.630379 -1.540020 O 3.974831 3.541340 1.515523 H 4.120779 4.470786 1.161666 H 3.047589 3.253601 1.175556 O 1.552470 2.801077 0.693118 H 1.766178 2.184996 -0.095314 H 0.710704 2.410063 1.113564 O -1.972198 -1.884259 1.400317 H -2.236740 -1.021350 0.918980 H -1.281818 -2.331938 0.804796 O 5.103995 -2.115474 3.323246 H 5.612572 -1.706898 2.538733 H 4.517148 -1.365317 3.681502 O 0.484756 -0.301049 -4.232952 H 0.251582 -0.195072 -5.204115 H 1.443017 0.045035 -4.126536 O 1.760573 -2.004096 1.922513 H 1.134052 -2.383480 1.204278 H 2.218761 -2.828148 2.334178 O 3.056912 2.401849 3.875119 H 3.599955 2.791316 3.106547 H 3.172102 1.388257 3.805618 O -0.466839 0.745696 -1.850307 H -0.349330 0.360428 -2.782420 H 0.479607 0.879179 -1.500562 O 0.661440 3.688412 3.645182 H 0.742605 4.387196 2.926837 H 1.576837 3.237144 3.710106 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.5779239210 -1824.5529413139 0.67981 MP2 -1829.4824435133 -1829.4510129419 0.85527 ========================================================== t = 15000 fs, R = 4.5 A, N = 18 (Rg = 3.448 A) ---------------------------------------------------------- O -2.104825 -0.189099 1.360119 H -2.798936 0.083894 2.033651 H -2.301908 0.363602 0.515710 O 6.103900 -2.101327 -0.843215 H 6.909037 -2.623986 -1.158310 H 6.482963 -1.263439 -0.423292 O -2.438014 1.318239 -0.815830 H -1.806543 2.119564 -0.840690 H -2.258606 0.813464 -1.678467 O -0.125069 -3.715501 -0.145057 H -0.542528 -3.298307 -0.978422 H 0.677866 -4.236184 -0.501685 O 4.101826 -3.363709 0.491892 H 4.819562 -2.849749 -0.026776 H 4.589092 -3.835631 1.234387 O 1.103386 0.642329 -1.640346 H 0.949802 0.494352 -0.637503 H 2.099639 0.887357 -1.728603 O 0.581899 0.255748 1.009503 H -0.398287 0.051357 1.216826 H 1.075480 -0.629523 1.184913 O -0.863438 -2.472113 -2.471709 H -1.195107 -1.536331 -2.702336 H 0.122629 -2.470295 -2.723254 O 3.720542 1.019536 -1.927596 H 4.068879 0.163949 -2.359325 H 4.531043 1.539986 -1.639042 O 4.537770 -1.386743 -2.953180 H 5.147325 -1.478050 -3.750362 H 5.090107 -1.703818 -2.151471 O 2.251751 -4.320882 -1.300813 H 3.014589 -4.093499 -0.667224 H 2.146215 -3.516122 -1.912512 O -3.423267 -3.414096 -1.754986 H -3.319839 -3.280470 -0.753716 H -2.528764 -3.175978 -2.163781 O -0.320071 3.038536 -1.004346 H 0.292465 2.372276 -1.454679 H 0.121663 3.242973 -0.108202 O -2.557403 -2.878159 0.834717 H -2.363889 -1.907341 1.061911 H -1.655848 -3.319534 0.671197 O 1.870400 -1.903479 -2.631369 H 2.854942 -1.771538 -2.871286 H 1.571230 -1.011054 -2.248932 O 1.701704 -2.151898 1.209551 H 0.997336 -2.779911 0.826018 H 2.603351 -2.568479 0.989054 O 1.097928 2.891811 1.332398 H 1.891576 3.012589 1.932567 H 0.911049 1.887614 1.289726 O -1.170907 0.205800 -3.045183 H -1.129143 0.687332 -3.925836 H -0.295229 0.405200 -2.555148 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1368.4121546536 -1368.3672398309 1.22219 MP2 -1372.0851888230 -1372.0300542805 1.50029 ========================================================== t = 16000 fs, R = 4.5 A, N = 24 (Rg = 2.091 A) ---------------------------------------------------------- O 0.250603 3.508769 1.721655 H 0.840599 3.119349 2.459332 H -0.437534 2.780714 1.538942 O -2.972825 -0.728164 0.431223 H -3.909217 -0.805731 0.076704 H -2.357701 -1.023629 -0.337879 O 4.615022 -2.453665 -0.257541 H 5.309205 -2.001549 0.340702 H 3.780099 -1.887461 -0.164360 O -0.147137 -0.003195 3.456310 H -0.373503 0.501481 2.600355 H -0.872031 -0.720027 3.508628 O 1.774905 2.051740 3.427500 H 2.590805 1.514576 3.154391 H 1.088043 1.359740 3.716546 O -0.213986 -3.262856 1.384474 H 0.219070 -2.423652 1.024374 H -0.028517 -3.980370 0.680110 O 2.193563 -1.379116 4.208776 H 1.274376 -0.977047 4.045756 H 2.156781 -2.336524 3.855392 O 5.110523 1.274380 -1.848080 H 5.056034 1.362779 -0.828494 H 5.932773 1.783615 -2.121053 O 3.365165 -4.715899 0.584611 H 3.833199 -3.874466 0.235801 H 4.067540 -5.432671 0.611969 O 5.114921 1.705808 0.831736 H 4.574890 1.148113 1.495398 H 4.666604 2.626494 0.860577 O 0.648726 0.653443 -1.095126 H 1.213605 0.046772 -0.505112 H 1.233478 0.813024 -1.914951 O -1.041266 1.154984 1.078672 H -1.859531 0.565261 0.933289 H -0.438019 0.979433 0.276928 O 1.028829 -2.672938 -2.316996 H 1.515570 -2.269033 -1.529296 H 1.403271 -2.174752 -3.125984 O 6.083347 -0.898409 1.443646 H 6.203450 0.040598 1.087216 H 5.348311 -0.824100 2.135891 O 2.562983 1.664480 -2.843859 H 3.513317 1.481981 -2.518544 H 2.296772 2.547105 -2.424666 O 4.807994 -1.311376 -2.805769 H 4.967908 -0.366888 -2.464632 H 4.820553 -1.908376 -1.983582 O 0.832948 -4.836653 -0.571965 H 1.776752 -4.879660 -0.194084 H 0.870964 -4.216800 -1.377281 O 3.520912 3.877997 0.920615 H 2.833450 3.731413 0.183244 H 2.993925 4.065078 1.757236 O 1.394796 3.299981 -0.730731 H 1.064227 2.345605 -0.852593 H 0.899631 3.629339 0.100438 O -2.066285 -1.852556 2.803647 H -2.539616 -1.435955 2.006623 H -1.441656 -2.552680 2.403449 O 2.366379 -0.920605 -3.967272 H 3.308700 -1.197464 -3.688552 H 2.322039 0.076618 -3.785812 O 2.011053 -3.800642 2.914676 H 1.083857 -3.688226 2.512679 H 2.585667 -4.160678 2.159580 O 3.602695 0.103135 2.482099 H 3.035901 -0.189748 1.692689 H 3.232199 -0.450258 3.263966 O -1.289501 -1.258595 -1.580239 H -0.709332 -2.009158 -1.944634 H -0.656983 -0.463660 -1.515002 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1824.5570150295 -1824.5064188441 1.37679 MP2 -1829.4677597681 -1829.3972435427 1.91884 ========================================================== t = 17000 fs, R = 4.5 A, N = 21 (Rg = 3.758 A) ---------------------------------------------------------- O 1.735683 1.882664 5.507821 H 1.696743 2.402473 4.626433 H 2.669731 1.986022 5.854979 O -1.840815 1.982449 0.114390 H -2.766582 2.371967 0.111367 H -1.880119 1.152938 -0.494317 O 1.877689 -0.428341 1.238639 H 2.857615 -0.157815 1.127640 H 1.858719 -0.982284 2.099152 O 0.156802 -0.143117 4.543271 H -0.145262 0.351167 3.706139 H 0.676414 0.548106 5.085080 O 0.623622 -4.101099 -0.571754 H 1.227361 -3.299029 -0.788597 H 0.819204 -4.794637 -1.271806 O 1.891418 -1.932066 3.472147 H 1.211636 -1.407590 4.029269 H 1.429297 -2.794409 3.177402 O 3.670160 -4.914445 2.119764 H 4.487713 -5.493363 2.131896 H 4.002159 -3.950999 2.232339 O 4.960641 2.482427 0.582888 H 5.513344 2.960245 -0.105814 H 4.073593 2.982397 0.647789 O 0.876993 0.138708 -2.366385 H 1.231721 -0.709705 -1.926443 H 1.628759 0.442879 -2.986901 O -0.156632 1.172953 2.133863 H -0.832561 1.472291 1.431565 H 0.533958 0.603870 1.639979 O 2.093940 -1.909119 -1.017027 H 1.952448 -1.390239 -0.145198 H 3.036925 -1.665022 -1.325001 O 4.534668 -0.161311 0.796532 H 4.795803 0.830244 0.834117 H 4.622235 -0.415790 -0.188182 O 3.192706 0.835497 -3.678959 H 3.502709 1.793433 -3.600673 H 3.423130 0.554553 -4.621136 O 4.455792 -0.804103 -1.873434 H 3.998011 -0.153621 -2.516727 H 5.328010 -1.045983 -2.317246 O 2.565384 3.802814 0.553180 H 1.895662 3.223896 0.027873 H 2.457735 4.732635 0.186990 O 0.725436 2.421392 -0.794729 H 0.817412 1.615498 -1.410984 H -0.238563 2.403581 -0.469645 O -1.301322 -2.306483 0.194220 H -1.249553 -2.319962 1.197793 H -0.683667 -3.046334 -0.134290 O 4.412875 -2.356688 2.482044 H 4.613359 -1.541458 1.904798 H 3.570616 -2.126196 3.008690 O 1.046061 -4.178574 2.159762 H 0.797608 -4.238112 1.175684 H 1.986213 -4.575920 2.217804 O 1.633082 3.020780 3.065755 H 2.086317 3.369066 2.225224 H 0.899958 2.391770 2.738884 O -1.707270 -0.163072 -1.424594 H -1.638692 -1.019078 -0.868379 H -0.832335 -0.095485 -1.941906 ---------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ---------------------------------------------------------- HF -1596.5024933503 -1596.4720278604 0.82900 MP2 -1600.7915821058 -1600.7526775318 1.05865 ========================================================== ========================================================== t = 0 fs, R = 5.5 A, N = 32 (Rg = 2.204 A) ---------------------------------------------------------- O -3.242886 1.398378 1.119113 H -3.726571 0.584739 1.508732 H -3.187313 1.206778 0.117376 O 2.432878 -2.526958 2.178254 H 2.596755 -2.206326 3.135101 H 1.791828 -1.844350 1.785106 O -3.135439 0.742727 -1.539341 H -3.761060 1.048728 -2.263154 H -2.188304 0.901306 -1.912857 O -0.658473 1.236915 5.771809 H -0.994876 1.332127 4.809628 H -1.431443 0.896207 6.310428 O -4.144250 -0.956925 2.102577 H -4.745388 -1.601539 2.578738 H -3.281237 -1.465901 1.894547 O -0.716140 -4.628520 0.711048 H -0.009809 -4.330003 0.031245 H -1.319699 -5.262498 0.216961 O 1.879891 0.745981 4.935092 H 0.991570 0.941386 5.405609 H 1.644953 0.669528 3.954667 O 5.549130 0.612575 0.238016 H 5.377064 0.954522 1.188455 H 6.548992 0.576342 0.134539 O 3.804634 -4.887446 1.643018 H 3.221488 -4.072641 1.820089 H 4.487552 -4.874908 2.400773 O 5.106741 1.441004 2.771829 H 5.085219 1.624081 3.773490 H 4.454307 2.144393 2.417720 O 1.163648 1.349142 -0.608106 H 0.921303 0.710107 0.139073 H 2.058213 1.021382 -0.969826 O -1.438138 3.626821 1.629149 H -2.199202 3.148606 1.163968 H -1.251328 3.065281 2.451698 O 0.388929 -1.116317 -3.721012 H -0.242413 -1.909981 -3.616032 H 1.259321 -1.411543 -3.282782 O 3.177599 -5.703887 -0.780476 H 3.268373 -6.703202 -0.822292 H 3.414883 -5.441937 0.188588 O -1.417761 1.303440 3.184396 H -2.173933 1.304803 2.499079 H -0.692441 0.730236 2.773999 O 1.068092 -3.987775 -1.234905 H 1.818914 -4.673112 -1.136744 H 1.533341 -3.136646 -1.555757 O -2.667418 -1.972893 -1.135898 H -2.411555 -2.050222 -0.154604 H -2.900597 -0.994341 -1.284802 O 5.409011 -1.324557 3.414797 H 5.410927 -0.325089 3.234425 H 5.378226 -1.764309 2.496963 O 3.586043 0.570530 -1.630990 H 4.319188 0.618532 -0.919113 H 3.872316 1.175836 -2.380764 O 4.806766 -2.007835 0.800110 H 4.876539 -1.046072 0.483081 H 3.866418 -2.138543 1.168981 O 2.760489 -4.432013 5.048171 H 2.736006 -3.416542 5.123498 H 1.959496 -4.688882 4.475374 O -1.063166 -3.287703 -2.885635 H -1.746816 -2.835963 -2.273973 H -0.336464 -3.656241 -2.279825 O 3.425053 3.612048 2.420535 H 2.549824 3.519629 1.887931 H 3.689370 4.574758 2.307487 O 1.210910 3.629116 0.905848 H 1.188846 2.838063 0.261084 H 0.232087 3.799265 1.140219 O -1.856169 -2.259962 1.480774 H -1.067336 -1.679630 1.735624 H -1.459903 -3.185369 1.310005 O 3.051485 -1.728930 4.746499 H 3.995615 -1.504627 4.433905 H 2.615584 -0.837916 4.988220 O 2.584586 -1.904674 -2.262520 H 3.414245 -2.494330 -2.153693 H 2.894609 -0.967980 -2.001822 O 0.771351 -4.558042 3.085005 H 0.117959 -4.766396 2.337499 H 1.333174 -3.787891 2.737228 O 3.937630 2.550009 5.006408 H 3.629441 3.093664 4.208154 H 3.188354 1.882863 5.187219 O 4.656268 -3.477617 -1.538635 H 4.890057 -3.068890 -0.635702 H 4.236611 -4.381845 -1.341642 O -0.719711 1.085702 -2.575377 H -0.321016 0.313540 -3.115489 H -0.025185 1.296912 -1.858283 O 5.244605 -4.279616 3.899325 H 5.476348 -3.304988 4.021185 H 4.405444 -4.455806 4.453235 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2432.7442807558 -2432.6889238272 1.50634 MP2 -2439.2869473885 -2439.2138592507 1.98883 =========================================================== t = 1000 fs, R = 5.5 A, N = 29 (Rg = 2.097 A) ----------------------------------------------------------- O -2.521409 0.048142 1.304924 H -3.157204 0.615877 1.844715 H -2.867565 0.063521 0.334459 O 3.861490 -3.096072 0.544148 H 4.225629 -3.156448 1.500646 H 3.191171 -2.336445 0.583564 O -3.407467 -0.215203 -1.197451 H -4.089522 -0.953644 -1.358762 H -2.675803 -0.359594 -1.892796 O -0.932702 1.120275 3.983117 H -0.610999 0.236621 3.619674 H -0.227426 1.807515 3.739157 O -0.851683 -3.724819 2.084249 H -0.504462 -2.770125 2.158075 H -0.415826 -4.125116 1.253069 O 1.930096 -1.846028 3.906469 H 1.140296 -1.471799 3.385158 H 1.668126 -2.815443 4.100757 O 2.263595 -5.283258 1.492582 H 2.956756 -4.657129 1.102099 H 1.482139 -5.276799 0.841647 O 4.310366 2.277416 0.997958 H 4.035636 1.739669 1.812711 H 3.644177 3.043884 0.930086 O 0.778526 0.888837 -2.103420 H 0.993386 0.481594 -1.203578 H 1.531485 0.602797 -2.725144 O -1.020947 2.463263 0.987081 H -1.488073 1.574123 1.098369 H -0.349145 2.531999 1.747684 O 0.784566 -1.653957 -4.431898 H 1.278402 -2.521568 -4.631904 H 1.511882 -0.985128 -4.198822 O -0.176813 -1.041258 2.232417 H -1.050678 -0.624753 1.902934 H 0.478938 -0.903592 1.469966 O 2.295296 -3.558756 -1.724545 H 3.030142 -3.518286 -1.022858 H 1.898581 -2.629745 -1.758317 O -1.811161 -3.273065 -1.437265 H -2.310252 -2.977859 -0.603041 H -1.585173 -2.424315 -1.954441 O 4.178090 0.460002 -1.057411 H 3.370532 0.043792 -0.612842 H 4.435509 1.229411 -0.435277 O 5.402799 -1.953700 -1.520421 H 5.129459 -0.991859 -1.318647 H 5.060930 -2.498691 -0.734396 O 2.644729 -3.683044 -4.451455 H 2.477685 -3.883712 -3.467885 H 3.526463 -3.177902 -4.477863 O 0.235967 -4.647939 -0.300789 H -0.598348 -4.309658 -0.787777 H 1.003989 -4.374356 -0.915313 O 2.318073 4.185013 0.865850 H 1.691395 3.884339 0.107328 H 2.444238 5.172958 0.734033 O 0.555449 3.406902 -0.988366 H 0.632936 2.597059 -1.600962 H -0.183359 3.156394 -0.326300 O -3.118709 -2.680542 0.936122 H -2.969524 -1.714561 1.212568 H -2.474342 -3.232944 1.501981 O 4.247384 -3.193994 3.218017 H 4.147903 -4.023942 3.775171 H 3.506257 -2.561381 3.513548 O 2.983062 -0.185442 -3.461023 H 3.630878 -0.846664 -3.885835 H 3.492904 0.194541 -2.662374 O 1.203414 -4.462699 3.854589 H 0.250783 -4.377511 3.515822 H 1.705403 -4.908481 3.084142 O 2.922045 0.583556 2.804254 H 2.746652 0.139634 1.912872 H 2.802178 -0.155780 3.489997 O 4.887897 -2.103856 -4.137883 H 5.119967 -2.128051 -3.136640 H 5.765895 -2.128480 -4.624973 O -4.764272 -2.623476 -1.276871 H -4.381070 -2.743851 -0.341889 H -4.279074 -3.277892 -1.867054 O -1.227536 -0.892610 -2.753108 H -0.679389 -1.293129 -3.519365 H -0.653562 -0.103945 -2.452765 O 1.088220 2.602366 2.781507 H 1.535038 3.302046 2.190483 H 1.790491 1.868806 2.894582 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2204.6725434290 -2204.6005533784 1.958949 MP2 -2210.6073506474 -2210.5155782067 2.497255 =========================================================== t = 2000 fs, R = 5.5 A, N = 33 (Rg = 2.124 A) ----------------------------------------------------------- O -3.024289 1.579492 0.963952 H -3.677931 0.798375 0.859683 H -2.852811 1.907127 0.008524 O 4.680890 -2.421420 0.956470 H 5.076243 -1.642305 1.487569 H 3.716945 -2.484989 1.251905 O -2.268651 2.367136 -1.528498 H -1.533433 3.055501 -1.566915 H -1.970736 1.586528 -2.109532 O -0.230673 0.777401 4.885387 H -0.843534 0.393566 4.167379 H 0.089116 1.665935 4.514822 O -3.361673 -1.224085 -1.993238 H -3.893973 -1.260701 -2.845104 H -2.513146 -0.696188 -2.220319 O -0.326680 -4.245794 -4.524304 H -0.047380 -5.086924 -4.991702 H -0.521046 -4.509516 -3.555642 O -0.214937 -3.915412 2.245030 H 0.329117 -3.225118 1.744871 H -0.091738 -4.783504 1.712802 O 1.828946 -1.000786 4.957279 H 1.062779 -0.344627 5.133892 H 1.377078 -1.921832 4.936963 O 5.331778 0.762778 -0.579873 H 4.750494 1.286688 0.083162 H 6.026707 0.327039 0.010301 O 0.276657 -5.973451 0.541184 H 1.263124 -6.010700 0.279115 H -0.219678 -5.845188 -0.333963 O 5.326524 -4.587505 -0.631176 H 5.198912 -3.958209 0.157576 H 5.519306 -3.994111 -1.422762 O 3.904246 1.950900 1.380866 H 3.215603 1.329917 1.819690 H 3.434493 2.854581 1.322027 O 0.906124 0.964266 -1.210538 H 0.966800 0.226960 -0.518701 H 1.819200 0.986541 -1.665766 O -1.208095 3.530618 1.575174 H -1.994364 2.886162 1.506531 H -0.622167 3.201387 2.337845 O 0.234944 -1.581326 -4.286389 H -0.028298 -2.552275 -4.465331 H 1.213264 -1.609276 -4.009019 O -1.483934 -0.027863 2.556250 H -2.080607 0.614722 2.032653 H -0.686205 -0.210825 1.964050 O 1.552791 -3.283185 -1.449144 H 1.384496 -2.665662 -0.665159 H 1.942701 -2.685669 -2.176472 O -2.535526 -3.468699 -0.664670 H -2.585487 -3.197067 0.314136 H -2.858099 -2.662286 -1.195611 O 5.517239 -0.183033 2.287708 H 5.037432 0.696126 2.124930 H 5.237013 -0.474065 3.229136 O 3.354515 1.085266 -2.442763 H 4.111762 0.962970 -1.767000 H 3.566764 1.921023 -2.959485 O 5.068182 -1.842594 -1.676937 H 5.296043 -0.860170 -1.584414 H 4.845053 -2.137130 -0.724388 O 2.754089 -5.579930 -0.529606 H 3.759833 -5.426149 -0.550020 H 2.341793 -4.742953 -0.938584 O -0.614326 -4.857625 -1.900299 H -1.403398 -4.388047 -1.440425 H 0.200383 -4.268751 -1.710710 O 2.294123 4.185702 1.230456 H 1.626721 3.979887 0.480169 H 2.380901 5.186616 1.253491 O 0.377702 3.556787 -0.582740 H 0.521256 2.569749 -0.806557 H -0.306742 3.584423 0.180539 O -2.558309 -2.493927 1.930464 H -2.246181 -1.605279 2.321454 H -1.807483 -3.148870 2.150956 O 4.533099 -1.026914 4.673254 H 4.849357 -1.741020 5.302155 H 3.521037 -0.961650 4.806815 O 2.792410 -1.526117 -3.186864 H 3.672265 -1.869898 -2.801063 H 2.845103 -0.518881 -3.045364 O 0.489887 -3.348077 4.810482 H 0.261020 -3.572829 3.839704 H -0.104082 -3.924485 5.375902 O 2.115294 0.348987 2.579045 H 1.855244 -0.317449 1.860135 H 2.085336 -0.183872 3.449461 O -4.302639 -0.768266 0.552248 H -3.878374 -1.506683 1.105505 H -4.049073 -0.953901 -0.416246 O -1.161998 0.160045 -2.769114 H -0.721936 -0.470105 -3.450117 H -0.388394 0.445535 -2.163189 O 0.889658 2.688543 3.158560 H 1.433157 3.359281 2.622879 H 1.323675 1.782759 2.963353 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2508.7840293930 -2508.7214320950 1.70336 MP2 -2515.5401860136 -2515.4589170407 2.21144 =========================================================== t = 3000 fs, R = 5.5 A, N = 30 (Rg = 2.096 A) ----------------------------------------------------------- O -2.114858 0.994784 0.232417 H -3.026559 0.662288 -0.058235 H -1.532445 0.864976 -0.590264 O 2.626583 -1.897710 1.007438 H 3.464321 -1.607126 1.509619 H 2.104395 -1.038207 0.882081 O -0.740278 -0.122095 4.856972 H -1.073252 -0.419747 3.940434 H -0.533001 0.865920 4.749410 O -3.676478 -0.332193 -1.745143 H -4.260482 -0.227472 -2.554421 H -2.726045 -0.090591 -2.040736 O 4.731649 1.740867 4.833470 H 4.826750 1.580804 5.817976 H 3.832349 1.336677 4.558447 O -0.127959 -4.751298 1.323122 H 0.308233 -4.221516 0.563916 H -0.346052 -5.656067 0.944276 O 1.435701 -1.772885 5.006566 H 0.569798 -1.242432 5.130815 H 1.135486 -2.680484 4.641744 O 5.208749 1.025029 -0.663232 H 4.488327 1.630313 -0.258878 H 5.938159 1.029911 0.038279 O 3.798650 -4.324085 1.080763 H 3.237404 -3.471183 1.036452 H 4.051976 -4.402499 2.056321 O 5.535021 1.439860 2.252586 H 5.408655 1.636289 3.247439 H 4.830565 2.003528 1.779413 O 1.251158 1.416229 -1.623870 H 1.275833 1.003817 -0.698959 H 2.059054 1.029903 -2.106874 O -0.701366 3.050092 1.499396 H -1.295527 2.342211 1.075022 H -0.430221 2.688180 2.407468 O -0.045055 -1.761464 -3.675075 H -0.543116 -2.591160 -3.348852 H 0.936287 -1.937574 -3.474304 O -1.142024 -0.633781 2.199364 H -1.572903 0.003880 1.528475 H -0.154847 -0.607579 1.982722 O 0.997236 -3.287798 -0.659278 H 1.501295 -2.753734 0.053056 H 1.432214 -2.980087 -1.528543 O -3.337687 -2.976154 -0.949210 H -3.071936 -3.018337 0.037473 H -3.553147 -2.002561 -1.144426 O 5.044479 -1.287113 2.250660 H 5.262791 -0.295805 2.360859 H 5.512073 -1.558240 1.382212 O 3.583571 0.326301 -2.716750 H 4.210729 0.565216 -1.943299 H 3.966497 0.768103 -3.534241 O 5.883137 -1.688787 -0.300091 H 5.547946 -0.798718 -0.648942 H 5.403503 -2.417084 -0.821846 O 4.462443 -3.767556 -1.480118 H 4.203576 -4.040471 -0.524670 H 4.779950 -4.610362 -1.925769 O -1.159990 -3.834104 -2.314066 H -2.055219 -3.617256 -1.870007 H -0.454549 -3.716444 -1.592607 O 3.466195 2.552410 0.775946 H 2.836809 1.837900 1.120839 H 2.839356 3.272931 0.413883 O 1.270707 3.858631 -0.243316 H 1.177683 3.110932 -0.924025 H 0.509201 3.715653 0.421803 O -2.307656 -3.021923 1.554834 H -1.936513 -2.141495 1.910430 H -1.548401 -3.692145 1.628606 O 3.708937 -3.153557 3.753344 H 4.309368 -2.469340 3.291114 H 3.116473 -2.618743 4.378336 O 2.524524 -2.221431 -2.701570 H 3.283483 -2.788481 -2.322867 H 2.878695 -1.263858 -2.708312 O 1.041414 -4.141631 3.744633 H 0.570185 -4.398006 2.879182 H 2.031233 -4.089854 3.538502 O 2.420454 0.582438 4.064886 H 2.394340 0.406725 3.068161 H 2.110053 -0.294166 4.492562 O -1.126504 0.344789 -2.370040 H -0.793656 -0.446016 -2.932726 H -0.277434 0.885748 -2.191044 O 0.317885 2.355890 4.073887 H 0.677877 3.285020 4.198964 H 1.126591 1.732808 4.052040 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2280.6781558304 -2280.6248759584 1.449829 MP2 -2286.8203951479 -2286.7462480485 2.017645 =========================================================== t = 4000 fs, R = 5.5 A, N = 32 (Rg = 2.137 A) ----------------------------------------------------------- O -2.272666 1.245406 0.244951 H -2.583709 0.445276 -0.301200 H -2.170373 1.984716 -0.455063 O 3.710273 -2.417180 0.478028 H 4.465719 -2.123902 1.102317 H 2.960532 -1.756483 0.658682 O -1.758219 2.870647 -1.887705 H -0.955834 3.461062 -1.709583 H -1.472671 2.179704 -2.575009 O -0.098813 -0.037125 4.703453 H -0.692537 -0.335618 3.933256 H 0.037608 0.957492 4.553436 O -2.802205 -0.570969 -1.810500 H -3.629662 -0.487708 -2.375066 H -2.043438 -0.152856 -2.358040 O 2.906759 2.395515 5.165385 H 3.161466 2.108756 6.091434 H 3.171245 1.638515 4.534620 O -0.834092 -4.488927 1.447799 H -1.097907 -4.097081 0.550401 H -0.180765 -5.250031 1.238260 O 2.057089 -1.719650 4.706783 H 1.252989 -1.112988 4.891748 H 1.635552 -2.545183 4.262300 O 6.292495 0.494932 -0.747184 H 5.904794 0.760558 0.160444 H 7.119427 1.050941 -0.877689 O 1.166721 -6.187744 0.826378 H 2.029864 -5.850044 1.245696 H 1.334571 -6.242254 -0.178123 O 3.249626 -4.738689 1.958841 H 3.404795 -4.017559 1.259552 H 3.766250 -4.413326 2.777080 O 5.194462 1.261094 1.640289 H 4.616093 1.048050 2.455127 H 4.665392 1.976992 1.141204 O 1.176815 1.034503 -1.462140 H 1.129506 0.450729 -0.635556 H 2.141273 0.971185 -1.783094 O -0.756555 3.308186 1.433294 H -1.418757 2.568864 1.223494 H -0.436578 3.154130 2.385640 O 0.581746 -1.450317 -4.330962 H 0.206749 -2.276190 -3.866877 H 1.580762 -1.446029 -4.149859 O -1.269766 -0.437298 2.207102 H -1.701263 0.244018 1.582573 H -0.353628 -0.616884 1.820730 O 2.298708 -3.272962 -1.729199 H 2.789486 -3.046488 -0.866115 H 2.600059 -2.565702 -2.400083 O -2.043095 -2.904140 -0.626540 H -2.523515 -2.848133 0.273606 H -2.318348 -2.047011 -1.109967 O 5.719096 -1.453246 2.060625 H 5.559498 -0.453091 1.954316 H 6.714772 -1.589773 2.074841 O 3.881409 1.150502 -2.055769 H 4.785079 0.768782 -1.793772 H 3.724589 1.902683 -1.386039 O 5.373239 -1.895193 -1.743345 H 5.859704 -1.070561 -1.399991 H 4.843953 -2.253848 -0.956101 O 1.472622 -5.870729 -1.872035 H 0.662673 -5.730768 -2.453327 H 1.956108 -4.974079 -1.857076 O -0.258713 -3.477699 -2.642257 H -0.969414 -3.347676 -1.922611 H 0.640229 -3.399591 -2.169127 O 3.334429 2.734945 0.137861 H 2.752579 2.001829 0.524291 H 2.681156 3.464249 -0.133917 O 0.779547 3.653424 -0.764287 H 0.869827 2.675832 -1.038465 H 0.212167 3.656017 0.088500 O -2.874872 -2.667103 1.959237 H -2.379387 -1.817219 2.221041 H -2.236277 -3.434915 2.139571 O 4.365570 -3.115085 3.868596 H 4.870123 -2.419169 3.330110 H 3.607609 -2.630474 4.341177 O 3.248035 -1.274101 -3.354219 H 4.141930 -1.643594 -3.026979 H 3.300017 -0.283849 -3.129793 O 1.030296 -3.794238 3.351225 H 0.209189 -3.993286 2.783179 H 1.793706 -4.281922 2.892728 O 3.336875 0.317120 3.457732 H 2.801776 0.244679 2.599517 H 2.978048 -0.456182 4.025258 O -0.801410 0.594716 -3.205329 H -0.397396 -0.105655 -3.834134 H -0.041812 0.788416 -2.543741 O 0.611479 2.454498 3.684016 H 1.382772 2.674198 4.315112 H 1.028119 1.959110 2.910438 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2432.7214252598 -2432.6506718772 1.925297 MP2 -2439.2718254240 -2439.1817065927 2.452258 =========================================================== t = 5000 fs, R = 5.5 A, N = 33 (Rg = 2.115 A) ----------------------------------------------------------- O 2.449301 -2.447134 0.737842 H 3.174799 -2.222656 1.417583 H 1.734945 -1.738492 0.885661 O -2.638796 -2.138102 5.325700 H -2.131516 -2.970402 5.627174 H -1.971097 -1.375657 5.394445 O -0.667511 -0.194381 5.020233 H -0.993567 -0.134257 4.049917 H -0.529115 0.757677 5.317334 O -3.662580 0.269916 -1.273009 H -4.252130 1.074222 -1.174792 H -2.891296 0.560887 -1.883621 O 5.576847 0.870406 4.590022 H 5.997527 0.760832 5.492805 H 4.600207 0.571416 4.688551 O -1.946991 -4.154489 1.339753 H -2.238814 -3.414686 0.700260 H -1.719175 -4.940140 0.723693 O 1.295454 -2.073052 4.591210 H 0.573567 -1.403436 4.862545 H 0.801786 -2.769597 4.031820 O 5.188735 0.689812 -0.716426 H 5.028561 0.798947 0.291543 H 6.124061 1.022315 -0.876454 O -1.144281 -5.833894 -0.622908 H -1.286238 -5.169191 -1.376489 H -0.171244 -6.120295 -0.646452 O 2.195495 -4.942798 1.812493 H 2.237884 -4.085223 1.258068 H 2.784279 -4.736109 2.622825 O 4.912854 0.857161 1.964206 H 5.336363 0.973577 2.889780 H 3.948663 1.176052 2.082938 O 0.680697 1.527974 -1.319434 H 0.531579 0.752773 -0.686321 H 1.562710 1.326290 -1.786410 O -0.423293 2.400446 2.980362 H -0.995462 1.596029 2.732269 H 0.532836 2.075108 2.995848 O -0.713801 -1.269365 -3.828538 H -1.089675 -2.117751 -3.420464 H 0.300038 -1.352295 -3.807402 O 1.507262 -6.673042 -0.158642 H 1.480067 -7.594993 0.238153 H 1.781993 -6.042718 0.600694 O -1.558121 -0.058425 2.482777 H -2.321497 -0.735388 2.494344 H -0.963349 -0.337422 1.712234 O 1.090801 -3.105340 -1.553271 H 1.521355 -2.845359 -0.666480 H 1.389921 -2.392088 -2.222291 O -2.980257 -2.053200 -0.099793 H -3.369334 -1.916169 0.828988 H -3.240024 -1.203467 -0.614343 O 4.815904 -1.924219 2.087973 H 4.906795 -0.912341 2.159686 H 5.249710 -2.181509 1.209943 O 3.129160 0.986122 -2.511571 H 3.848218 0.859229 -1.796702 H 3.419828 1.766088 -3.074365 O 4.760499 -2.040842 -0.796093 H 4.882599 -1.033124 -0.865466 H 3.831875 -2.193612 -0.411587 O 2.616537 -5.237948 -2.257403 H 2.338313 -5.955268 -1.594229 H 1.961089 -4.474038 -2.096543 O -1.521070 -3.405455 -2.068626 H -2.095363 -2.876204 -1.414808 H -0.548267 -3.263229 -1.787326 O 2.260813 1.509030 2.309579 H 1.858326 0.723653 1.806475 H 2.031908 2.323918 1.733639 O 1.084195 3.385593 0.720117 H 0.852421 2.851145 -0.114700 H 0.266857 3.369541 1.316478 O -0.874424 -4.161682 5.818629 H -0.610284 -4.257397 4.836840 H -0.020130 -4.181603 6.343991 O -3.323200 -2.154111 2.695254 H -3.278111 -2.137405 3.717733 H -2.938635 -3.057190 2.428492 O 3.498761 -3.622329 3.815551 H 4.131921 -2.996307 3.320745 H 2.806002 -3.028164 4.262669 O 2.032135 -1.378751 -3.410698 H 2.836788 -1.991283 -3.566248 H 2.420844 -0.476691 -3.135269 O -0.011414 -4.118453 3.242074 H -0.783173 -4.098393 2.568439 H 0.760901 -4.545043 2.731729 O 3.006597 0.120415 4.595681 H 2.637975 0.672822 3.823894 H 2.430271 -0.717531 4.638272 O 4.110312 -3.139363 -3.246166 H 4.556108 -2.832475 -2.384878 H 3.702757 -4.050233 -3.036311 O -1.611948 1.074263 -2.795760 H -1.322984 0.236668 -3.307447 H -0.781212 1.386811 -2.297102 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2508.7717719218 -2508.7151267021 1.54139 MP2 -2515.5326026418 -2515.4561194940 2.08121 =========================================================== t = 6000 fs, R = 5.5 A, N = 31 (Rg = 2.163 A) ----------------------------------------------------------- O -2.128733 2.260494 0.620299 H -2.740771 2.190037 1.427672 H -2.705120 2.171793 -0.217307 O 3.768279 -2.665692 -0.471167 H 4.588200 -2.486891 0.121311 H 3.013212 -2.185614 0.005688 O -3.395305 1.948177 -1.783643 H -3.832400 2.555074 -2.452375 H -2.616157 1.497196 -2.270713 O -2.695871 1.703953 3.309272 H -2.368057 0.800930 2.981398 H -1.889254 2.147486 3.741756 O -3.479037 -1.016626 -2.240413 H -3.978990 -0.308156 -1.729849 H -2.666092 -0.547677 -2.633408 O 0.215695 -3.793096 1.363794 H 0.679719 -2.895727 1.358098 H 0.183194 -4.092715 0.389313 O 2.977541 -1.099404 4.161501 H 2.846661 -1.993047 4.648493 H 2.532176 -1.229633 3.262016 O 5.692685 1.090211 -1.058012 H 5.655712 0.981571 -0.039698 H 6.580321 1.517710 -1.256314 O 3.539365 -5.280881 0.599329 H 3.708008 -4.405743 0.116450 H 2.930052 -5.825875 -0.013231 O 5.564921 0.825613 1.630510 H 5.722867 0.475459 2.579178 H 4.626858 1.238934 1.668033 O 0.694370 0.734722 -1.311919 H 0.760420 -0.060988 -0.690656 H 1.631649 0.878104 -1.678540 O -0.187428 3.829483 1.678292 H -0.941706 3.310284 1.225522 H -0.224244 3.558508 2.657577 O 0.261762 -0.906238 -4.579958 H 0.270767 -1.849180 -4.225531 H 1.221209 -0.573769 -4.499510 O -1.403992 -0.216433 1.750545 H -1.487234 0.590216 1.138382 H -0.416871 -0.423361 1.805906 O 1.853963 -2.610833 -2.571645 H 2.582273 -2.809256 -1.891587 H 2.159154 -1.769539 -3.052860 O -2.400593 -3.339953 -1.310865 H -2.530189 -3.199489 -0.307419 H -2.883302 -2.555038 -1.749828 O 5.749225 -1.904905 1.173051 H 5.734958 -0.891002 1.241966 H 5.845243 -2.244665 2.114925 O 3.192468 1.750721 -2.051432 H 4.124105 1.547114 -1.689242 H 2.816324 2.492002 -1.464370 O 5.041598 -1.203115 -2.500818 H 5.363198 -0.396502 -1.972444 H 4.707340 -1.872456 -1.814363 O 1.697605 -6.458633 -1.018291 H 1.088619 -5.649265 -1.165668 H 1.152617 -7.267392 -1.246607 O 0.107610 -4.310390 -1.344758 H -0.866999 -3.999607 -1.436320 H 0.661649 -3.644094 -1.888459 O 3.006098 1.664670 1.639318 H 2.569202 0.774673 1.428645 H 2.567138 2.331545 1.004020 O 1.601258 3.121540 -0.208554 H 1.009354 2.389235 -0.596587 H 1.004955 3.601369 0.472626 O 2.634612 -3.567778 5.189665 H 2.520760 -4.092990 4.313453 H 2.206064 -4.131875 5.898633 O -2.371824 -2.781734 1.360254 H -2.167001 -1.805051 1.561747 H -1.511875 -3.287150 1.555378 O 5.591383 -0.447828 4.023945 H 5.937834 -0.547790 4.960029 H 4.593219 -0.676855 4.066242 O 2.845663 -0.317998 -3.815302 H 3.751310 -0.736669 -3.589761 H 2.884208 0.591147 -3.353611 O 2.174425 -4.923898 2.934850 H 1.325684 -4.611340 2.464212 H 2.811650 -5.159806 2.171313 O 2.026391 1.528113 4.217061 H 2.444210 1.738990 3.311937 H 2.316269 0.573573 4.416574 O -1.386363 0.594109 -3.012821 H -0.908853 0.104874 -3.774811 H -0.645829 0.717940 -2.313473 O -0.332009 2.818086 4.267522 H -0.308662 3.305000 5.145545 H 0.535299 2.267651 4.236861 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2356.7285193908 -2356.6689120274 1.62120 MP2 -2363.0630163133 -2362.9852345366 2.11655 =========================================================== t = 7000 fs, R = 5.5 A, N = 32 (Rg = 2.116 A) ----------------------------------------------------------- O -2.374036 2.417686 1.353787 H -2.985624 3.146924 1.676980 H -2.475304 2.396696 0.333630 O 3.521474 -2.601999 -0.017452 H 4.243809 -2.393497 0.671777 H 2.818499 -1.880502 0.122782 O -2.697240 2.427199 -1.335254 H -2.541361 3.415125 -1.546535 H -1.977026 1.930193 -1.864461 O -1.072232 -0.714756 3.926389 H -1.750357 -0.667468 3.170487 H -0.238949 -0.250040 3.572158 O -2.566489 -0.520273 -1.095824 H -3.263022 0.200784 -1.218587 H -1.737085 -0.150492 -1.561011 O -0.185367 -2.837474 1.447970 H 0.061262 -1.911692 1.126819 H -0.005926 -3.456982 0.656991 O 2.632053 -1.433753 4.527364 H 1.988282 -1.484452 5.312230 H 2.423586 -2.287095 4.003717 O 5.848335 0.938908 -1.185147 H 5.515018 1.031972 -0.217894 H 6.742946 1.398632 -1.200638 O 2.365713 -4.943142 1.009334 H 2.896995 -4.161915 0.639049 H 1.538826 -5.013454 0.423776 O 5.166829 1.085595 1.413507 H 5.120810 0.775392 2.387685 H 4.366208 1.721038 1.309810 O 1.739659 1.600452 -1.366709 H 1.657828 0.746739 -0.819915 H 2.484970 1.410718 -2.038506 O 0.316206 2.731647 1.962708 H -0.685391 2.588830 1.838305 H 0.645173 1.890188 2.441644 O 0.113375 -0.950079 -4.220883 H -0.248484 -1.886498 -4.215009 H 1.131356 -1.033089 -4.222353 O -2.635875 -0.304701 1.666963 H -2.556551 0.710484 1.705974 H -2.545827 -0.533225 0.677816 O 2.250454 -3.393005 -2.338750 H 2.694821 -3.108907 -1.464586 H 2.309832 -2.573243 -2.942749 O -2.233298 -3.276734 -1.080777 H -2.639141 -3.445973 -0.161863 H -2.373005 -2.280748 -1.237846 O 5.769113 -1.643843 1.283837 H 5.593032 -0.641352 1.262201 H 6.309814 -1.864623 0.461215 O 3.861479 1.112218 -3.045840 H 4.592948 1.029672 -2.335722 H 4.208940 1.747753 -3.742422 O 5.668828 -1.785133 -1.659748 H 5.697884 -0.773387 -1.561573 H 4.825081 -2.099202 -1.188229 O 4.055134 -5.095227 -3.455617 H 4.028954 -5.981265 -2.987486 H 3.294347 -4.536156 -3.067752 O 0.239306 -4.407309 -0.753639 H -0.702538 -4.118487 -1.029340 H 0.863484 -4.073613 -1.486947 O 3.008886 2.646321 0.961815 H 2.629998 2.324614 0.078166 H 2.200870 2.862940 1.534104 O 0.348997 3.837889 -0.557880 H 0.876356 3.086333 -0.998855 H 0.345816 3.599139 0.433015 O 0.257676 -2.398791 5.630696 H 0.556023 -3.100612 4.965301 H -0.389752 -1.791800 5.126736 O -1.803618 4.972550 -1.655696 H -0.957226 4.578176 -1.228262 H -1.543979 5.870027 -2.016926 O -2.908960 -3.110050 1.597172 H -3.144932 -2.154847 1.836354 H -1.902053 -3.169098 1.738040 O 5.012866 -0.371851 3.717543 H 5.365568 -1.151527 3.178380 H 4.148645 -0.699700 4.150599 O 2.809093 -1.252000 -3.996816 H 3.656213 -1.759713 -4.267322 H 3.144215 -0.362637 -3.625028 O 1.533251 -3.652401 3.353770 H 0.785916 -3.297184 2.750471 H 1.997657 -4.341741 2.766605 O 1.253130 0.351684 2.912378 H 1.552812 0.076023 1.985555 H 1.852472 -0.168451 3.551906 O 5.112946 -2.673018 -4.200179 H 5.514526 -2.389828 -3.307586 H 4.861002 -3.654697 -4.087695 O -0.720150 0.958960 -2.504437 H -0.466597 0.297977 -3.246322 H 0.168046 1.246497 -2.097739 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2432.7399549177 -2432.6855508629 1.48041 MP2 -2439.2913002292 -2439.2176643903 2.00373 =========================================================== t = 8000 fs, R = 5.5 A, N = 30 (Rg = 2.332) ----------------------------------------------------------- O -3.696571 1.925715 0.993727 H -4.693778 1.893288 1.103897 H -3.506088 1.773242 0.002074 O 4.195046 -2.253995 0.315084 H 5.022951 -1.964311 0.830376 H 3.472537 -1.600140 0.640218 O -2.965953 1.822553 -1.647734 H -2.341622 2.542716 -1.289000 H -2.571600 1.546030 -2.547862 O -0.409394 -0.415247 4.752464 H -1.071804 -0.038633 4.082690 H -0.721152 -1.364108 4.967535 O -3.271646 -0.916044 -2.202052 H -3.374495 -0.012417 -1.754702 H -2.762573 -0.717871 -3.053372 O -0.106286 -3.298101 0.712883 H 0.664446 -3.082866 0.076378 H -0.923130 -3.378493 0.109066 O 1.976722 -1.325554 3.818872 H 1.215497 -0.816349 4.278055 H 1.597581 -2.262317 3.671932 O 5.739516 0.915974 -1.679942 H 5.333956 1.067325 -0.752122 H 6.578414 1.466660 -1.724527 O 3.549387 -4.244932 2.321847 H 3.784587 -3.848869 1.422819 H 4.026724 -3.658964 3.007177 O 4.501869 1.361969 0.677579 H 3.739550 0.730594 0.951598 H 4.022011 2.235181 0.456440 O 0.464146 2.136114 -2.677323 H 0.277837 1.693808 -1.786473 H 1.451944 1.964791 -2.857177 O -1.499515 3.538829 -0.000486 H -2.270211 3.348342 0.626872 H -0.714263 3.026100 0.379825 O -0.093193 -1.394912 -4.265040 H -0.337150 -2.287024 -3.833021 H 0.870163 -1.223085 -3.982409 O -1.882689 0.475424 2.507351 H -2.594616 1.044279 2.049402 H -1.000325 0.814257 2.146781 O 1.788053 -2.823869 -1.176502 H 2.697924 -2.876994 -0.733108 H 1.881541 -2.105978 -1.896599 O -2.420417 -3.008477 -0.743676 H -2.702609 -2.716234 0.188786 H -2.801567 -2.285127 -1.364296 O 5.940524 -0.642664 1.867818 H 5.467626 0.182438 1.496494 H 6.846486 -0.342477 2.180927 O 3.153185 1.614001 -2.470456 H 4.137235 1.365306 -2.421553 H 2.995894 2.231401 -1.670936 O 4.903252 -1.634017 -2.304893 H 5.341415 -0.726493 -2.167108 H 4.745176 -2.015692 -1.377168 O -0.484266 -3.577399 -2.675859 H -1.270050 -3.514392 -2.035113 H 0.359099 -3.513774 -2.116190 O 2.683366 3.236215 -0.301520 H 2.047267 2.821641 0.369573 H 2.135952 3.984334 -0.728492 O 0.614383 4.650553 -1.513905 H 0.524859 3.881432 -2.171413 H -0.215667 4.594021 -0.933119 O -0.987285 -3.066196 4.943228 H -0.246210 -3.484867 4.384744 H -1.854818 -3.500072 4.632365 O -2.339014 -2.133678 1.899452 H -2.256714 -1.150036 2.170288 H -1.388046 -2.429449 1.689059 O 4.596028 -2.178261 3.754361 H 5.097140 -1.541537 3.143753 H 3.688955 -1.753571 3.943332 O 2.396061 -0.970732 -3.126159 H 3.340465 -1.355962 -3.066644 H 2.518059 0.023929 -2.941777 O 0.982080 -3.800502 3.141414 H 0.521827 -3.700068 2.233073 H 1.904069 -4.184297 2.923571 O 2.549933 -0.392577 1.334357 H 1.703720 0.034565 0.974287 H 2.317307 -0.665163 2.294295 O -3.215235 -4.004838 3.644292 H -2.970765 -3.257988 2.990879 H -3.800285 -4.647543 3.146911 O -1.597141 0.800060 -3.835172 H -1.109065 -0.041164 -4.158738 H -0.840032 1.431080 -3.569927 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2280.6881097423 -2280.6284007038 1.62477 MP2 -2286.8267008205 -2286.7491960942 2.10901 =========================================================== t = 9000 fs, R = 5.5 A, N = 31 (Rg = 2.174) ----------------------------------------------------------- O -2.116716 0.049651 2.172141 H -2.047077 0.875286 2.757882 H -2.273652 0.394112 1.223005 O 3.820088 -2.627486 -0.109931 H 4.611916 -2.328273 0.462905 H 3.118849 -1.902326 0.019766 O -2.486890 1.054630 -0.347810 H -3.226923 0.506099 -0.764010 H -1.753513 1.063652 -1.060436 O -0.915009 2.304728 3.336887 H -0.226722 1.589931 3.110369 H -0.412615 3.004736 3.858508 O -2.833578 -1.010047 -2.427114 H -2.706133 -1.623782 -3.215478 H -2.096998 -0.307843 -2.500766 O -0.854283 -4.102812 1.579343 H -1.183178 -3.638251 0.735218 H -0.641962 -5.058514 1.279437 O 2.473948 -1.235700 3.998785 H 1.824782 -0.610216 3.527150 H 2.020941 -2.150565 3.907269 O 5.832124 0.874369 -1.494883 H 5.471975 0.903029 -0.535439 H 6.703308 1.374437 -1.473095 O -0.091284 -6.464289 0.487060 H -0.012563 -6.431641 -0.522863 H 0.830730 -6.755231 0.797608 O 3.396480 -4.586176 1.792915 H 3.472699 -3.949906 0.999320 H 3.934721 -4.130567 2.536306 O 4.937277 0.846642 1.069960 H 4.841918 1.044038 2.071155 H 3.978170 0.750858 0.752523 O 1.566107 1.742066 -1.470472 H 1.697260 0.979138 -0.816523 H 2.322835 1.639493 -2.145626 O -1.513645 3.365174 0.854063 H -1.989436 2.616848 0.357975 H -1.414246 3.053978 1.815974 O 0.248596 -1.096901 -4.099831 H -0.104276 -1.950030 -3.658517 H 1.258153 -1.217618 -4.137872 O 2.644389 -6.908954 0.711765 H 3.285761 -7.604700 1.046371 H 2.923637 -6.026473 1.155909 O 0.672695 0.183153 2.419899 H -0.270827 -0.183943 2.306160 H 1.183372 -0.171395 1.616065 O 2.211571 -3.620670 -2.182422 H 2.765015 -3.358254 -1.369845 H 2.391705 -2.890270 -2.867013 O -2.211162 -2.855450 -0.506032 H -2.778822 -2.731434 0.333233 H -2.525987 -2.136016 -1.157365 O 5.924203 -1.642349 1.360789 H 5.580537 -0.680593 1.282147 H 6.925401 -1.595648 1.294296 O 3.680834 1.284162 -3.174572 H 4.460464 1.113543 -2.537450 H 4.005111 1.939650 -3.862518 O 5.311235 -1.752318 -2.346110 H 5.580239 -0.820609 -2.045959 H 4.845045 -2.185575 -1.555833 O 1.539309 -6.278513 -1.807465 H 2.081644 -6.537788 -0.991214 H 1.821039 -5.334944 -2.062456 O -0.522719 -3.245030 -2.670754 H -1.087704 -3.266829 -1.825020 H 0.403489 -3.568739 -2.405107 O 2.098940 2.519203 2.815771 H 1.656593 1.631205 2.594784 H 1.909753 3.112727 2.005490 O 1.190570 3.660419 0.495896 H 1.380021 3.057270 -0.302326 H 0.174760 3.724522 0.551642 O -3.146283 -2.477768 2.028261 H -2.808258 -1.535535 2.221517 H -2.400062 -3.112931 2.285238 O 4.664050 -2.887522 3.464959 H 5.210768 -2.377120 2.776239 H 3.963371 -2.236118 3.810948 O 2.988056 -1.364900 -3.729765 H 3.911349 -1.686516 -3.437297 H 3.028239 -0.359417 -3.572228 O 1.245200 -3.544133 3.256181 H 0.384090 -3.695062 2.729805 H 1.960843 -4.054402 2.749664 O 4.216641 1.012496 3.683292 H 3.506176 1.726730 3.522570 H 3.715006 0.187167 3.996015 O -0.770240 0.791891 -2.476178 H -0.375556 0.158044 -3.180142 H 0.046359 1.284641 -2.106137 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2356.6940898582 -2356.6362917511 1.57277 MP2 -2363.0366058188 -2362.9587490898 2.11859 =========================================================== t = 10000 fs, R = 5.5 A, N = 32 (Rg = 2.183 A) ----------------------------------------------------------- O -2.062141 2.003203 3.156669 H -2.255618 2.386575 4.064869 H -1.394256 1.239453 3.316354 O -3.415643 0.931360 1.014368 H -3.015189 1.307825 1.871774 H -3.297819 1.655825 0.311050 O 3.668923 -2.653723 -0.091050 H 4.475549 -2.336263 0.447077 H 2.981346 -1.909483 0.006478 O -2.665572 2.728270 -0.957570 H -2.902133 3.395808 -1.669687 H -2.281715 1.913629 -1.451615 O -2.936915 -1.308520 -4.125933 H -1.954697 -1.262938 -4.376888 H -3.098757 -0.505954 -3.536574 O -0.132933 -1.932109 1.657358 H 0.501924 -1.541206 0.967810 H -0.183911 -2.935416 1.439903 O 3.548888 -0.993459 4.517780 H 2.961105 -0.879180 5.336430 H 3.084509 -1.734700 3.990106 O 5.821024 0.981793 -1.604481 H 5.688372 1.067001 -0.590615 H 6.695137 1.439690 -1.798590 O 0.103632 -4.537416 1.056787 H 1.069041 -4.758453 1.284131 H -0.009939 -4.791092 0.073323 O 2.820086 -4.681863 1.537771 H 3.112823 -3.947698 0.888569 H 3.471023 -5.437965 1.422413 O 5.651772 1.090322 1.091532 H 5.859260 0.790219 2.047448 H 4.799809 1.655315 1.182694 O 1.855476 1.719741 -1.013648 H 1.417083 0.859556 -0.710035 H 2.378928 1.470237 -1.849359 O -1.152364 3.680989 1.131758 H -1.712311 3.361804 0.344433 H -1.429025 3.107609 1.924161 O -0.175867 -1.139754 -3.736012 H -0.368396 -1.925983 -3.124246 H 0.831867 -1.154557 -3.903185 O -0.285097 0.039915 3.587680 H -0.305267 -0.681616 2.865633 H 0.622553 0.510558 3.478303 O 2.377193 -3.549515 -2.394430 H 2.774481 -3.275193 -1.496390 H 2.315663 -2.682941 -2.931086 O -1.743812 -2.949872 -2.184316 H -1.975646 -2.433405 -1.334285 H -2.407616 -2.632598 -2.884899 O 6.069196 -1.653662 0.832995 H 5.933972 -0.644914 0.862996 H 6.410949 -1.868537 -0.094304 O 3.558176 1.147207 -3.134796 H 4.389307 1.076154 -2.544856 H 3.712548 1.914324 -3.764388 O 5.630359 -1.758724 -2.009623 H 5.632610 -0.742922 -1.952263 H 4.798374 -2.076532 -1.524014 O 3.923667 -5.030707 -4.048719 H 3.481376 -5.908627 -4.242993 H 3.318240 -4.538730 -3.388310 O 0.093885 -4.886277 -1.634456 H -0.665478 -4.254676 -1.893417 H 0.946361 -4.450016 -1.980264 O 3.314845 2.436252 1.213791 H 2.858008 1.953759 0.438001 H 2.869380 3.350597 1.203497 O 1.370440 4.170086 0.218942 H 1.451845 3.345587 -0.371445 H 0.434670 4.120855 0.624537 O 0.974799 -1.420475 5.661659 H 1.210011 -2.171385 5.022181 H 0.356028 -0.805063 5.145366 O -2.218835 -1.239382 -0.077916 H -2.809005 -0.534776 0.374944 H -1.540619 -1.507932 0.632578 O 5.944980 -0.345280 3.388521 H 6.110484 -1.158348 2.811292 H 5.105728 -0.550218 3.933111 O 2.550459 -1.275893 -3.955000 H 3.384836 -1.687597 -4.379076 H 2.850931 -0.359345 -3.618580 O 1.868243 -2.868427 3.422791 H 1.120250 -2.489525 2.847242 H 2.247754 -3.643147 2.881440 O 2.148303 1.132808 3.367248 H 2.595737 1.626379 2.598312 H 2.825645 0.461787 3.713472 O 4.904986 -2.517385 -4.565569 H 5.369849 -2.297759 -3.687352 H 4.685088 -3.511984 -4.524624 O -1.797219 0.498096 -2.167945 H -1.054320 0.110076 -2.747153 H -1.889244 -0.149412 -1.383528 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2432.7537272224 -2432.7114183581 1.1513 MP2 -2439.3058814042 -2439.2437037992 1.6920 =========================================================== t = 11000 fs, R = 5.5 A, N = 33 (Rg = 2.154 A) ----------------------------------------------------------- O -1.981891 2.714515 3.000104 H -2.440994 3.196033 3.751748 H -1.067446 2.427041 3.368777 O -2.795193 0.404831 1.684568 H -2.523526 1.203990 2.249575 H -2.744122 0.721847 0.718627 O 3.638237 -1.703857 0.200761 H 4.356940 -1.273178 0.795725 H 2.800288 -1.170822 0.417219 O -2.733779 1.337633 -0.908327 H -3.526551 0.860650 -1.320817 H -1.982004 1.181337 -1.576936 O -3.648733 -0.392487 -2.983656 H -3.963057 -0.676445 -3.893456 H -2.716575 0.009833 -3.109226 O -0.246858 -3.220429 1.527206 H 0.093232 -2.364179 1.114471 H -0.174602 -3.937977 0.798735 O 3.287215 -0.318356 3.707949 H 3.099686 -1.046956 4.404165 H 2.633907 -0.505265 2.957757 O 5.845008 1.367238 -1.437359 H 5.607964 1.685727 -0.490750 H 6.813775 1.604337 -1.564642 O 0.193934 -5.023789 -0.446005 H -0.109028 -4.745416 -1.374282 H 1.106187 -5.455725 -0.553361 O 3.769793 -4.194889 1.301822 H 3.647149 -3.299817 0.820508 H 4.653587 -4.123551 1.778196 O 5.308318 2.221158 1.066014 H 5.627672 2.709663 1.906608 H 4.302283 2.414902 1.031713 O 1.123386 1.431721 -1.835148 H 1.139611 0.785845 -1.056227 H 2.042243 1.368092 -2.271562 O -1.674052 3.536824 0.382777 H -2.150681 2.800846 -0.134197 H -1.790786 3.305019 1.366953 O -0.059001 -1.392770 -4.515597 H -0.219920 -2.312932 -4.114619 H 0.950861 -1.253661 -4.511786 O 2.768249 -6.086178 -0.373289 H 2.776290 -6.956872 0.126537 H 3.152581 -5.381199 0.261100 O 0.353990 1.871000 4.002556 H 0.454039 0.973971 3.553569 H 1.294447 2.219580 4.154438 O 2.028058 -2.560559 -1.959996 H 2.558392 -2.237244 -1.156260 H 2.212278 -1.891000 -2.708736 O -2.446897 -2.464995 -1.550979 H -2.671896 -2.458297 -0.553355 H -3.013711 -1.736290 -1.972040 O 5.333447 -0.444554 1.861379 H 5.468324 0.521930 1.575942 H 4.736808 -0.407664 2.686101 O 3.612302 1.400302 -3.039593 H 4.425950 1.332332 -2.424865 H 3.699271 2.277757 -3.522512 O 5.417344 -1.333541 -1.884355 H 5.644149 -0.354678 -1.736316 H 4.788176 -1.586212 -1.127255 O 3.506236 -4.740658 -2.694938 H 3.325383 -5.425176 -1.967564 H 2.858374 -3.978665 -2.504136 O -0.348634 -3.583484 -2.785511 H -1.162602 -3.173784 -2.311849 H 0.481004 -3.155904 -2.371963 O 2.628015 2.621927 1.207615 H 2.185613 1.718740 1.086374 H 2.056398 3.260213 0.645453 O 0.889440 3.835167 -0.486240 H 0.910461 3.038196 -1.117959 H -0.076526 3.890745 -0.156455 O 2.522584 -2.396721 5.262950 H 2.253044 -3.029530 4.501439 H 1.947438 -2.644938 6.045249 O -2.849276 -2.264784 1.125995 H -2.874054 -1.298103 1.454931 H -1.991414 -2.669954 1.488042 O 2.634169 -0.966991 -4.080232 H 3.428589 -1.572647 -4.305282 H 3.036544 -0.077748 -3.785333 O 1.763474 -3.970698 3.232675 H 0.906367 -3.734096 2.729726 H 2.455189 -4.156494 2.512621 O 3.138478 2.389283 3.859298 H 2.906048 2.584616 2.881556 H 3.258505 1.374090 3.911520 O 4.728095 -2.700953 -4.119513 H 5.157180 -2.230256 -3.320660 H 4.414599 -3.603132 -3.765017 O -1.133338 0.623005 -3.097372 H -0.773212 -0.118220 -3.709540 H -0.291080 1.034750 -2.687921 O 5.652202 3.364598 3.518808 H 6.032250 3.788835 4.343096 H 4.704254 3.064507 3.754052 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2508.7780757999 -2508.7192724675 1.60012 MP2 -2515.5290824604 -2515.4514642004 2.11210 =========================================================== t = 12000 fs, R = 5.5 A, N = 30 (Rg = 3.566 A) ----------------------------------------------------------- O -2.159678 1.160607 1.183737 H -2.980910 1.426459 1.699436 H -2.136808 1.754766 0.350782 O 4.548336 -1.263932 0.246357 H 5.334625 -0.991384 0.841870 H 3.812236 -0.598259 0.469355 O -2.029162 2.680449 -1.059052 H -2.515917 3.321957 -1.660578 H -1.681755 1.931438 -1.674870 O 0.327985 -0.465076 4.941978 H 0.192491 -0.142022 3.984706 H 0.682065 0.325268 5.452291 O 3.512946 0.024498 3.543111 H 3.029093 0.744955 4.069550 H 3.377368 -0.856581 4.038326 O -0.090940 -3.292982 0.256480 H 0.605339 -2.907159 -0.385949 H -0.789427 -3.696580 -0.358483 O 3.144654 -2.486711 4.492937 H 2.551443 -2.741206 5.272938 H 2.626599 -2.826994 3.679790 O 5.514232 1.576487 -1.752009 H 5.480760 1.690704 -0.739533 H 6.016195 2.385493 -2.087583 O 4.033223 -3.744263 1.186992 H 4.183010 -2.854974 0.703896 H 4.706071 -3.712174 1.951769 O 5.519342 2.212463 0.990019 H 6.135034 3.010996 0.920561 H 4.617127 2.592325 1.255792 O 1.483537 0.598753 -1.259748 H 2.026853 0.565513 -0.390522 H 2.159285 0.816636 -2.001351 O -0.580980 -1.495808 -4.092316 H -0.864990 -1.957756 -4.938504 H 0.437927 -1.400580 -4.151332 O 0.186625 0.693783 2.478905 H -0.685059 0.883078 1.979950 H 0.885947 0.497409 1.773075 O 1.582534 -2.152509 -1.526669 H 1.475735 -1.176567 -1.263292 H 1.736047 -2.116458 -2.531244 O 6.434290 -0.228018 1.890191 H 6.068742 0.703041 1.679384 H 7.427111 -0.121234 2.002671 O 3.245435 1.157356 -3.215019 H 4.125671 1.223823 -2.695336 H 3.215865 1.982312 -3.792556 O 5.537675 -1.151867 -2.292270 H 5.735986 -0.157184 -2.253546 H 5.183535 -1.379150 -1.363821 O 3.373560 -4.270112 -1.473177 H 3.704704 -4.392829 -0.521685 H 2.648592 -3.560730 -1.419245 O -1.806534 -3.019810 -2.050273 H -2.135035 -2.354503 -1.352052 H -1.362996 -2.473904 -2.779914 O 2.840021 3.321918 1.410687 H 1.945341 3.322181 0.906798 H 3.235936 4.236035 1.238076 O 0.576187 2.918456 -0.015449 H 0.863444 2.137628 -0.596452 H -0.390788 3.096279 -0.264008 O 0.454563 -3.195873 5.069460 H 0.649746 -3.433335 4.105000 H 0.286613 -2.190608 5.090872 O -2.175026 -1.380748 0.099108 H -2.161880 -0.467264 0.541633 H -1.430649 -1.929273 0.512086 O 5.599275 -2.652341 3.190128 H 5.867363 -1.720826 2.892505 H 4.815582 -2.547239 3.828524 O 2.116195 -1.257437 -4.110731 H 2.884508 -1.934776 -4.187492 H 2.573866 -0.368263 -3.913558 O 1.598574 -3.444561 2.429790 H 0.868064 -3.435686 1.715745 H 2.448046 -3.711285 1.929154 O 2.723185 0.623254 1.104179 H 2.819886 1.639520 1.182363 H 3.059004 0.284920 2.019866 O 4.160890 -2.960889 -3.766512 H 4.829049 -2.318308 -3.334355 H 3.975044 -3.663073 -3.051180 O -0.924002 0.767382 -2.542052 H -0.991858 -0.031603 -3.170266 H -0.031796 0.648777 -2.064454 O 1.843661 2.191153 4.056791 H 2.275512 2.873598 3.450432 H 1.111903 1.748799 3.504286 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2280.6871314249 -2280.6466336692 1.1020 MP2 -2286.8312467186 -2286.7814607192 1.3547 =========================================================== t = 13000 fs, R = 5.5 A, N = 33 (Rg = 2.109 A) ----------------------------------------------------------- O 0.052815 3.683506 3.050182 H 1.062236 3.644422 3.167936 H -0.287622 2.780594 3.370879 O -1.972387 0.131323 1.610229 H -1.620566 -0.737534 1.208063 H -1.983562 0.800892 0.845273 O 4.379627 -2.404817 -0.584786 H 4.924879 -2.077792 0.210741 H 3.532438 -1.845463 -0.578603 O -2.079738 1.771378 -0.615151 H -2.991598 1.375611 -0.797690 H -1.581401 1.680069 -1.498393 O 1.232305 0.319562 5.659899 H 0.561988 0.562958 4.926671 H 0.951600 0.822843 6.480034 O -3.538412 0.002337 -2.471549 H -4.186295 0.014506 -3.237784 H -2.697451 0.486670 -2.787977 O 4.618928 1.072324 3.782447 H 3.953719 1.835585 3.849558 H 4.111666 0.228981 4.036544 O 0.232904 -4.471903 0.891775 H 1.236611 -4.615369 0.927755 H -0.071292 -4.767650 -0.037180 O 2.916469 -1.116571 4.115493 H 2.350768 -0.628916 4.819668 H 2.346359 -1.936834 3.867393 O 4.630194 1.409338 -1.443259 H 4.953017 1.353036 -0.477872 H 3.828339 2.029745 -1.402749 O 3.079010 -4.206431 1.291415 H 3.377121 -3.862348 0.387497 H 3.800658 -3.867965 1.933313 O 5.396074 1.536885 1.242202 H 5.203573 1.333793 2.229534 H 5.066169 2.493883 1.113642 O 1.475253 1.216213 -2.650326 H 1.426938 0.509052 -1.924321 H 2.218186 0.899642 -3.272751 O -0.041234 3.507042 0.312368 H -0.856181 2.951801 0.067186 H -0.104497 3.679334 1.315866 O -0.912184 -1.200095 -4.413755 H -1.186578 -1.808754 -3.646818 H 0.061162 -1.404194 -4.626419 O -0.316393 0.999374 3.543192 H -1.100870 0.655886 2.979419 H 0.499999 0.838239 2.947479 O 1.544702 -3.329567 -2.832780 H 1.539117 -2.707044 -2.035606 H 1.599261 -2.720728 -3.649461 O -1.975280 -2.291770 -2.049062 H -1.554029 -2.155992 -1.126896 H -2.687388 -1.569027 -2.122614 O 6.197392 -1.068658 1.053872 H 5.940430 -0.087371 1.176964 H 6.878136 -1.077333 0.308471 O 3.696031 0.199668 -3.869689 H 4.117775 0.644578 -3.056956 H 4.395173 -0.474082 -4.195080 O 6.239244 -0.800943 -1.911865 H 5.792686 0.107681 -1.813454 H 5.579131 -1.471600 -1.527574 O 4.280324 -3.771855 -2.974277 H 4.443138 -3.405801 -2.038647 H 3.272533 -3.883475 -3.035622 O -0.548744 -4.702941 -1.727802 H -1.262198 -4.005965 -1.918507 H 0.272349 -4.391166 -2.243754 O 4.128843 3.939150 0.804615 H 3.427140 3.666713 0.104414 H 4.387658 4.884325 0.580585 O 2.298398 3.155284 -0.973575 H 1.957417 2.530026 -1.707669 H 1.441489 3.386464 -0.454092 O -0.745517 -1.977651 0.362213 H 0.131176 -1.516879 0.152454 H -0.481654 -2.916256 0.668878 O 4.818099 -2.729075 2.777693 H 5.473318 -2.123779 2.288013 H 4.282373 -2.130896 3.398129 O 1.815756 -1.560146 -4.886186 H 2.233269 -1.833733 -5.759789 H 2.441770 -0.858084 -4.488121 O 1.435564 -3.163951 3.241923 H 0.507685 -3.438747 2.958777 H 2.051312 -3.597183 2.555692 O 1.921481 0.566109 2.074714 H 1.914269 0.252688 1.111820 H 2.356467 -0.181950 2.608007 O 5.475998 -1.770781 -4.393433 H 6.089451 -1.454250 -3.647761 H 5.077925 -2.647413 -4.052417 O -1.179668 1.163857 -3.190737 H -1.117021 0.333852 -3.790921 H -0.199368 1.402872 -3.023384 O 2.723857 2.984763 2.973909 H 3.257170 3.438757 2.234912 H 2.387702 2.105571 2.570971 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2508.7577223996 -2508.6992659064 1.59068 MP2 -2515.5198634621 -2515.4425154315 2.10475 =========================================================== t = 14000 fs, R = 5.5 A, N = 31 (Rg = 2.117 A) ----------------------------------------------------------- O -1.795960 3.139415 2.606245 H -1.346512 4.042802 2.754330 H -1.053462 2.454428 2.710145 O -2.654775 0.603094 1.809905 H -2.763122 1.480395 2.306438 H -2.644338 0.847414 0.819980 O 3.421489 -1.549576 -0.013462 H 4.310820 -1.213420 0.366652 H 2.738480 -0.874352 0.321536 O -2.550441 0.949959 -0.912111 H -2.744758 -0.043557 -0.813425 H -1.808615 1.002323 -1.618449 O 1.561043 -0.315950 4.466084 H 0.964999 0.146623 3.780652 H 2.152244 0.418350 4.848159 O 5.226164 1.478424 3.613050 H 4.460054 1.689550 4.248636 H 5.370395 0.470881 3.699239 O 2.973901 2.008741 5.142584 H 2.535221 2.503535 4.359242 H 2.810034 2.566801 5.961241 O -0.621561 -3.296043 -0.187960 H 0.140499 -3.026646 -0.814512 H -1.312074 -3.757075 -0.777408 O 2.910839 -2.468419 3.484949 H 2.500458 -1.653871 3.945978 H 2.114266 -2.931031 3.050729 O 5.458498 1.755489 -1.709769 H 5.272075 1.902092 -0.713869 H 6.398116 2.080506 -1.857681 O 3.356770 -4.061830 1.053122 H 3.403927 -3.150346 0.595513 H 3.692218 -3.905301 1.992939 O 5.232657 2.179950 0.997848 H 5.301443 2.015814 2.009722 H 4.461702 2.846318 0.908892 O 1.518667 2.617252 -1.228357 H 1.562409 1.751778 -0.696416 H 2.147025 2.487650 -2.023900 O -2.311410 3.605115 -0.085356 H -2.513769 2.700733 -0.504125 H -2.293010 3.459604 0.920108 O 0.044085 0.970867 2.528568 H -0.867192 0.534594 2.395144 H 0.589876 0.669125 1.725905 O 1.480744 -2.529495 -1.758613 H 2.167050 -2.168586 -1.098803 H 1.405410 -1.817700 -2.478776 O 5.770304 -0.517774 0.847830 H 5.532778 0.473738 0.917681 H 6.731656 -0.564820 0.559041 O 3.254663 2.250353 -3.283138 H 4.078175 2.035301 -2.717405 H 3.576539 2.773896 -4.077429 O 4.489938 -0.778560 -2.469467 H 4.916695 0.100756 -2.199536 H 4.162513 -1.208637 -1.609864 O 2.545448 -5.124160 -1.410972 H 2.916599 -4.939577 -0.486534 H 2.089752 -4.272793 -1.714280 O -2.978067 -3.729830 -1.615400 H -3.124125 -2.941099 -0.988060 H -3.637898 -3.644846 -2.363464 O 3.091261 3.890038 0.672862 H 2.552887 3.354350 -0.007997 H 2.720332 4.826074 0.624310 O 0.169901 4.724363 -0.115596 H 0.648704 3.975708 -0.615030 H -0.821244 4.488965 -0.203304 O -0.367339 -2.400055 4.339659 H -0.023241 -2.937185 3.551803 H 0.316960 -1.682957 4.539062 O -2.784259 -1.631216 0.143759 H -2.859074 -1.084386 0.998260 H -1.899927 -2.136193 0.215470 O 5.352714 -1.241210 3.478098 H 5.504558 -1.129409 2.480394 H 4.495498 -1.786131 3.573612 O 1.978759 -0.247692 -3.429343 H 2.881926 -0.679559 -3.231960 H 2.215770 0.732910 -3.541188 O 0.814377 -3.644306 2.110490 H 0.135359 -3.502254 1.359373 H 1.601383 -4.095973 1.653464 O 1.784961 3.104144 3.001652 H 2.368669 3.267189 2.181772 H 1.196819 2.305654 2.762699 O -0.435087 1.053156 -2.595614 H 0.241148 0.389548 -2.957381 H 0.103689 1.760807 -2.110725 O 0.029524 5.190714 2.584597 H 0.085620 5.204581 1.566407 H 0.757072 4.552677 2.894438 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2356.6695757539 -2356.6144354683 1.50044 MP2 -2363.0128596822 -2362.9380643409 2.03529 =========================================================== t = 15000 fs, R = 5.5 A, N = 31 (Rg = 2.158 A) ----------------------------------------------------------- O 0.027158 1.728698 2.797221 H 1.007742 1.993372 2.848692 H 0.049012 0.711268 2.819539 O -2.507129 0.590395 2.338368 H -1.836380 1.243913 2.732461 H -2.603938 0.879119 1.360760 O 5.416393 -1.338977 0.729424 H 5.926905 -0.466216 0.847661 H 4.440824 -1.073768 0.701193 O -2.703622 1.343140 -0.266590 H -3.474260 0.780206 -0.596166 H -2.047140 1.346510 -1.052705 O 1.946639 -0.773695 4.549878 H 1.109869 -0.939416 3.983250 H 1.625951 -0.615194 5.488130 O -3.001320 -1.025079 -2.123376 H -2.902052 -1.630277 -2.934548 H -2.337650 -0.266269 -2.272381 O -2.206100 -2.834642 -4.128168 H -2.499590 -3.592656 -4.717601 H -1.703600 -3.265716 -3.340640 O -0.139780 -2.971471 1.154956 H 0.438267 -2.742199 0.347517 H -1.099046 -2.960215 0.803870 O 3.461887 -3.069630 4.156729 H 3.046776 -2.157999 4.328009 H 2.701444 -3.658916 3.819400 O 4.905917 1.019112 -1.465657 H 4.067566 0.890659 -0.911463 H 5.629899 1.227412 -0.778777 O 4.303313 -3.697355 1.600112 H 4.880165 -2.924423 1.268352 H 4.185422 -3.519986 2.597634 O 4.832354 2.906320 2.003214 H 4.086147 2.371319 2.449380 H 4.361945 3.708293 1.575143 O 1.304291 1.895591 -1.857975 H 1.524315 1.337154 -1.042195 H 1.967722 1.607092 -2.575150 O -1.067850 3.355433 0.858545 H -1.758587 2.749220 0.430711 H -0.634259 2.818745 1.607549 O -0.523302 -0.678919 -4.467662 H -1.128516 -1.495767 -4.494349 H 0.414995 -1.024619 -4.262514 O -0.305952 -1.025853 3.060106 H -1.252061 -0.714028 2.866317 H -0.135907 -1.785581 2.395385 O 1.294344 -2.335148 -1.131426 H 1.645247 -1.554817 -0.583673 H 1.465479 -2.046824 -2.098250 O -2.588856 -2.686736 -0.003585 H -3.198545 -2.413561 0.771738 H -2.818765 -2.037921 -0.761239 O 6.512450 1.240815 0.782459 H 5.862988 1.880475 1.262382 H 7.426661 1.487931 1.116322 O 3.259441 0.976260 -3.608835 H 3.958937 1.004815 -2.861125 H 3.693798 1.382813 -4.418245 O 5.903569 -1.511601 -2.034405 H 5.600805 -0.542698 -2.039609 H 5.892530 -1.774094 -1.054288 O 3.343988 -4.236135 -0.935648 H 3.767817 -4.170657 -0.012284 H 2.545403 -3.610427 -0.927856 O -0.980238 -3.778426 -1.971844 H -1.599376 -3.587563 -1.187243 H -0.071079 -3.413582 -1.703359 O 3.444991 4.933899 0.836400 H 2.590162 4.606721 0.374214 H 3.475048 5.922598 0.679652 O 1.168014 4.250074 -0.430494 H 1.250909 3.466676 -1.076545 H 0.289348 4.085174 0.063031 O -3.997903 -1.647605 2.070271 H -3.492793 -0.772627 2.222185 H -4.600497 -1.777650 2.860636 O 1.973059 -1.468944 -3.660445 H 2.744725 -2.144686 -3.687754 H 2.427582 -0.554613 -3.663954 O 1.658913 -4.430833 2.640018 H 0.899434 -3.980836 2.132670 H 2.440316 -4.483102 2.000751 O 2.800380 1.279739 2.868533 H 2.726088 0.848444 1.955309 H 2.685239 0.521973 3.538080 O 4.097481 -3.101508 -3.316861 H 4.886763 -2.548437 -2.979489 H 3.870757 -3.724696 -2.541526 O -1.179923 1.021622 -2.496398 H -0.953284 0.501625 -3.351250 H -0.293639 1.465578 -2.240060 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2356.7119029402 -2356.6569459765 1.4955 MP2 -2363.0510040255 -2362.9774151439 2.0025 =========================================================== t = 16000 fs, R = 5.5 A, N = 31 (Rg = 2.190 A) ----------------------------------------------------------- O -0.761041 2.485723 3.055161 H 0.014180 2.672963 3.684852 H -0.698889 1.491012 2.852573 O -2.783671 -0.353736 1.219154 H -3.666787 -0.220331 1.679755 H -2.734870 0.375175 0.500386 O 4.631251 -1.708678 -0.255336 H 5.205608 -1.158516 0.384480 H 3.721310 -1.263836 -0.243679 O -2.879008 1.680042 -0.589187 H -3.614327 2.221724 -1.008850 H -2.269976 1.408664 -1.376321 O 0.440210 -0.324927 5.153548 H 0.089663 -0.309091 4.188830 H -0.221328 -0.867027 5.680014 O 1.484797 2.213813 4.649071 H 2.129443 1.820592 3.963768 H 1.087737 1.406420 5.120571 O -0.071629 -3.956304 0.908849 H 0.266886 -3.348321 0.165227 H 0.407631 -4.833699 0.739805 O 2.852247 -1.322723 4.227195 H 2.070545 -0.948968 4.761538 H 2.460190 -2.142338 3.746501 O 5.606913 1.295927 -2.468897 H 5.572090 1.559039 -1.481602 H 6.231480 1.953468 -2.901456 O 4.101267 -3.849489 1.345548 H 4.293372 -3.169306 0.608039 H 4.635916 -3.495859 2.139167 O 5.808403 2.316039 0.093030 H 6.474749 2.961911 0.480860 H 4.917287 2.835068 0.125989 O 1.196754 1.542357 -1.799712 H 1.353418 0.992326 -0.964012 H 1.911026 1.240628 -2.460804 O -1.231916 3.604554 0.625048 H -1.820948 2.892446 0.207291 H -1.067946 3.299958 1.586410 O -0.752855 -1.144893 -4.083721 H -1.201362 -1.878802 -3.533613 H 0.237829 -1.376157 -4.081054 O -0.441608 -0.218016 2.605979 H -1.307766 -0.360762 2.081833 H 0.302761 -0.416930 1.948087 O 1.096705 -2.666426 -1.262584 H 1.309954 -1.854280 -0.693157 H 1.403411 -2.396450 -2.201740 O 6.120017 -0.122373 1.398157 H 5.840977 0.768021 0.985292 H 7.095091 -0.039163 1.623463 O 3.133604 0.756334 -3.577494 H 4.027358 0.901677 -3.107148 H 3.182226 1.248640 -4.451954 O 5.675173 -1.470753 -2.741099 H 5.742481 -0.457158 -2.732499 H 5.319400 -1.713363 -1.813778 O 2.223141 -5.126936 -0.242956 H 3.004556 -4.838132 0.339978 H 1.971405 -4.323572 -0.804893 O -1.498701 -3.035584 -2.270542 H -2.102671 -3.059855 -1.450871 H -0.550984 -3.024792 -1.909539 O 3.733286 3.951934 0.338434 H 2.792732 4.056621 -0.054463 H 3.610365 4.030789 1.349011 O 1.188984 4.005835 -0.602466 H 1.175629 3.140416 -1.140887 H 0.286622 4.028352 -0.125573 O -2.569244 -2.952214 0.266250 H -2.619682 -2.004834 0.630392 H -1.751439 -3.387231 0.686423 O 5.269322 -2.130314 3.164315 H 5.545028 -1.341179 2.588325 H 4.466020 -1.820181 3.707788 O 1.931711 -1.717352 -3.686787 H 2.692393 -2.302049 -4.043256 H 2.339493 -0.784663 -3.608422 O 1.827132 -3.404600 2.887120 H 1.000509 -3.542172 2.312619 H 2.615839 -3.682376 2.307441 O 3.145436 1.022993 2.837630 H 2.877700 0.807148 1.884816 H 3.174560 0.120579 3.314220 O 4.201293 -3.050953 -4.345148 H 4.817909 -2.434272 -3.807887 H 4.541971 -3.983635 -4.207306 O -1.341807 1.106245 -2.666924 H -1.227790 0.302218 -3.288193 H -0.392682 1.349262 -2.377234 O 3.527503 3.714210 3.047107 H 2.828169 3.874711 3.754952 H 3.561812 2.701581 2.928282 ----------------------------------------------------------- 6-31(1+,3+)G* basis Method Anion energy Neutral energy VEBE/eV ----------------------------------------------------------- HF -2356.7173066166 -2356.6636650265 1.4597 MP2 -2363.0541292228 -2362.9816405971 1.9725 ===========================================================