7 Acetaldehyde Geometry ($\omega$B97X-V/def2-TZVPP) H -1.6999005211 0.2035264923 0.8795333813 C -1.1602274234 -0.1612387262 -0.0000323585 H -1.1327771311 -1.2504490497 -0.0000021856 H -1.7000622147 0.2034771266 -0.8795177431 C 0.2325869197 0.4024236844 -0.0002007041 H 0.2983309230 1.5114353876 0.0001280352 O 1.2358738486 -0.2617071854 0.0000922932 6 Acetonitrile Geometry (RI-MP2/def2-QZVPP) N 0.0000000000 0.0000000000 1.4335374219 C 0.0000000000 0.0000000000 0.2673278474 C 0.0000000000 0.0000000000 -1.1877997939 H 1.0203315049 0.0000000000 -1.5584251311 H -0.5101657525 0.8836330035 -1.5584251311 H -0.5101657525 -0.8836330035 -1.5584251311 4 Ammonia Geometry (RI-MP2/def2-QZVPP) N 0.0000000000 0.0000000000 0.1057596392 H 0.9362955508 0.0000000000 -0.2717295184 H -0.4681477754 -0.8108557325 -0.2717295184 H -0.4681477754 0.8108557325 -0.2717295184 3 Carbon Dioxide Geometry (RI-MP2/def2-QZVPP) C 0.0000000000 -0.0000004210 0.0000000543 O 0.0000000000 -0.0000012472 -1.1661490594 O 0.0000000000 -0.0000012472 1.1661488317 2 Carbon Monoxide Geometry (RI-MP2/def2-QZVPP) C 0.0000000000 0.0000000000 0.6479524324 O 0.0000000000 0.0000000000 -0.4867922896 73 Chlorophyll-a Geometry (TPSS-D3/def2-TZVP) C -2.52243673547930 2.30740809058185 0.98946412648028 C -0.97918038387078 3.82719848467296 1.44482415688742 C 0.26449578435351 4.45765234967150 1.55838619633194 C 1.52440170838833 3.94330899226897 1.22444021433234 C 3.10850719076121 2.55841940661678 0.53181678693911 C 3.75650556548861 1.38144432114296 0.14145585367682 C 3.13846413835078 0.17073885544292 -0.19907719706644 C 1.52339993164135 -1.24676158043121 -0.57401535840683 C -0.93364793432149 -1.48956663462093 -0.57326438994244 C -2.48828527097049 -0.04351453805170 0.07045423335275 C -3.11068766214309 1.11202498177065 0.56970391316650 N 1.75039342886252 2.67921983042555 0.73419284433912 N 1.75998026248506 0.02877561923240 -0.21459506704602 N -1.12963764029600 -0.21614361774510 -0.07798455110129 C -3.22893373038081 3.46228137579891 1.50743303944803 C 2.77552034145635 4.66544418124845 1.33814506809319 C 3.78248650684308 -1.08067993502008 -0.57449024351395 C -2.26867857788042 4.41982583326637 1.79081998417276 C -2.42551875114492 5.74868477173545 2.35557275694916 C -3.52574662459173 6.51887245162859 2.32961756828312 C 3.76618396327514 3.81889428181103 0.87784194357053 N -1.16771066560902 2.55748633091458 0.96343457167382 Mg 0.28075793791506 1.26751251365832 0.36484890365134 C 0.35831069098515 -1.99618247487893 -0.77041139130025 C 2.73352150052272 -1.96263456009030 -0.80274037413970 C 2.39917926196889 -3.32620783383948 -1.18699458430248 O 3.12005230096043 -4.25877717515828 -1.50000952577704 C 0.80638152292939 -3.40771691266801 -1.13729332504493 O 0.13943540972873 -4.09951561567759 1.07197355392161 C 0.38054966705145 -4.42944495056095 -0.06844750766086 O 0.30772793860173 -5.73253794952309 -0.41487036825087 C -2.22167209849041 -2.14196495419907 -0.76479989632063 C -2.40760164241759 -3.43096352789140 -1.37601648435985 C -3.48351109415009 -4.24435598126832 -1.29201146098494 C -3.50220351293941 -5.50010426867650 -2.04866784209137 O -2.64856876701275 -5.90669591645771 -2.82214479786652 O -4.64471363590919 -6.21194338210939 -1.79344171837177 C -3.19083240433597 -1.23462929863163 -0.35065324871483 C 0.55216376460825 -6.16836400102461 -1.78281262310059 C 5.25290614322586 -1.33006641839267 -0.66353041027991 C -4.67415873288087 -1.40597132968860 -0.38376424609527 C -4.70529147559742 3.54940242171480 1.72376203041391 C 2.91649334471552 6.07862652970810 1.80881386529146 C 6.02672697757771 3.70842520139848 -0.19074123080721 C 5.17755903982917 4.15023403279042 0.74997068478048 H 0.25490410229246 5.47304418989823 1.94016990200593 H 4.84097031482462 1.40713404800723 0.12481963826792 H -4.19287837312311 1.06750919756275 0.64219151179289 H -1.54161738883774 6.15354600120716 2.84725103266298 H -4.43860369094205 6.22000440015248 1.82684228114346 H -3.52575171105088 7.49715404719241 2.79933251529320 H 0.47469586738275 -3.72540953022760 -2.13088732615148 H -1.59911837346018 -3.79616999826512 -2.00457771846921 H -4.33863793687245 -4.03769970542065 -0.66100935511946 H -4.57596474732107 -7.02658798628749 -2.32709760115687 H 0.56077897588021 -7.25661897202367 -1.72035549499198 H 1.51982530938760 -5.80345271593148 -2.13065741311986 H -0.27380596214826 -5.85198057038354 -2.42664757940521 H 5.75042560002928 -0.56397008600617 -1.26963051051457 H 5.44944036921571 -2.30901612751362 -1.10498291618167 H 5.71419113623930 -1.30515032941361 0.33146328731323 H -5.19210995043169 -0.44387555272478 -0.37128229382740 H -5.02944531548741 -1.98663353885416 0.47816189606067 H -4.98081199070158 -1.94685813742161 -1.28640729088948 H -5.15363224328850 2.55799817596823 1.83453644550768 H -5.20950591661538 4.04839434658217 0.88529982219997 H -4.92736941075390 4.12820955508776 2.62728509152445 H 2.39352415362587 6.23500308684880 2.75919146514094 H 2.49193388489588 6.78339886508097 1.08251546175304 H 3.96581049931812 6.34783205893692 1.95179722559301 H 7.06352983292215 4.02921202537066 -0.19838329778691 H 5.71086974035807 3.05032324159817 -0.99424939618006 H 5.55775224255793 4.86312901008504 1.48227716432512 6 Ethylene Geometry ($\omega$B97X-V/def2-TZVPP) C 0.6623389990 -0.0000000004 0.0000000000 H 1.2311240802 0.9243169323 0.0000000000 H 1.2311240802 -0.9243169323 0.0000000000 C -0.6623390010 -0.0000000008 0.0000000000 H -1.2311240829 0.9243169314 0.0000000000 H -1.2311240822 -0.9243169335 0.0000000000 4 Formaldehyde Geometry ($\omega$B97X-V/def2-TZVPP) C 0.00000000 0.00000000 -0.6029850807 O 0.00000000 0.00000000 0.6053939853 H 0.00000000 0.934673129 -1.182174761 H 0.00000000 -0.934673129 -1.182174761 6 Glyoxal Geometry ($\omega$B97X-V/def2-TZVPP) C 0.6482384430 -0.4029795174 0.0000000000 O 1.7188631918 0.1394126598 0.0000000000 H 0.5190373225 -1.5018433961 0.0000000000 H -0.5190373225 1.5018433961 0.0000000000 O -1.7188631918 -0.1394126598 0.0000000000 C -0.6482384430 0.4029795174 0.0000000000 2 Hydrofluoric Acid Geometry (RI-MP2/def2-QZVPP) F 0.0000000000 0.0000000000 0.0831331743 H 0.0000000000 0.0000000000 -0.8344870943 5 Methane Geometry (RI-MP2/def2-QZVPP) C 0.0000000000 0.0000000000 0.0000000000 H -0.6259497635 0.6259497635 0.6259497635 H 0.6259497635 -0.6259497635 0.6259497635 H 0.6259497635 0.6259497635 -0.6259497635 H -0.6259497635 -0.6259497635 -0.6259497635 14 Nitrobenzene Geometry (from D. Hait and M. Head-Gordon J. Chem. Theory Comput. 2020) C -0.0003040 0.0000000 0.8485500 C 1.2148160 0.0000000 0.1798490 C 1.2066950 0.0000000 -1.2088140 C 0.0000580 0.0000000 -1.9020600 C -1.2067130 0.0000000 -1.2089510 C -1.2153790 0.0000000 0.1797790 H 2.1323480 0.0000000 0.7439870 H 2.1417260 0.0000000 -1.7479250 H 0.0002070 0.0000000 -2.9817390 H -2.1414820 0.0000000 -1.7485670 H -2.1332220 0.0000000 0.7434350 N 0.0001830 0.0000000 2.3221440 O -1.0853640 0.0000000 2.8908130 O 1.0864310 0.0000000 2.8894990 3 Nitrous Oxide Geometry (RI-MP2/def2-QZVPP) N 1.2112877414 -0.0106433422 0.0000000000 N 0.0600162818 0.0084461295 0.0000000000 O -1.1178041177 0.0279785412 0.0000000000 3 Nitroxyl Geometry ($\omega$B97X-V/def2-TZVPP) N 0.5543949371 0.1778444988 0.0000000000 O -0.6204798501 -0.0384142772 0.0000000000 H 1.0664667814 -0.7463747605 0.0000000000 10 Pyrazine Geometry ($\omega$B97X-V/def2-TZVPP) N 0.0000114836 -1.3999431327 0.0000000000 C -1.1280899907 -0.6953458928 0.0000000000 C -1.1281013889 0.6953273715 0.0000000000 N -0.0000114836 1.3999431327 0.0000000000 C 1.1280899907 0.6953458927 0.0000000000 C 1.1281013889 -0.6953273715 0.0000000000 H -2.0611895434 -1.2516120837 0.0000000000 H -2.0612100749 1.2515782514 0.0000000000 H 2.0611895434 1.2516120837 0.0000000000 H 2.0612100749 -1.2515782514 0.0000000000 8 Tetrazine Geometry ($\omega$B97X-V/def2-TZVPP) N 1.3308560137 1.0660641623 0.8869586002 N 1.5958072607 0.1129004568 0.0276434758 C 0.5572914847 -0.5319310396 -0.4983338978 N -0.7255940583 -0.2985550845 -0.2322907371 N -0.9905453259 0.6546086305 0.6270243965 C 0.0479704553 1.2994400727 1.1530018079 H 0.7767586152 -1.3205557092 -1.2092533687 H -0.1714966454 2.0880647109 1.8639213233 3 Water Geometry (RI-MP2/def2-QZVPP) H 0.7559330650 0.0000000000 0.4797428343 O 0.0000000000 0.0000000000 -0.1085886286 H -0.7559330650 0.0000000000 0.4797428343 12 2,4,6-Trifluoroborazine Ground State Geometry ($\omega$B97X-V/def2-TZVPP) B -0.7447166905 -1.2228671742 0.0418049080 N -1.4041649144 0.0405206830 0.1390473242 B -0.6728904061 1.2637002581 0.0403672541 N 0.6694926415 -1.2503610794 -0.1578719322 B 1.4238119401 -0.0413375485 -0.2599471610 N 0.7406718295 1.2094555190 -0.1594088139 F -1.3043055967 2.4459711338 0.1349101384 F -1.4433485932 -2.3668198130 0.1353565639 F 2.7538097682 -0.0801081277 -0.4468704227 H -2.4018681945 0.0692038674 0.2800691452 H 1.1428978278 -2.1377369931 -0.2262914156 H 1.2643771680 2.0680618227 -0.2288256582 12 2,4,6-Trifluoroborazine 10b$_1$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3250612570 -1.3829389120 0.0001089543 N -1.3802685525 -0.4298177897 0.0000110809 B -1.0619761282 1.0280381532 -0.0001631612 N 1.0460436971 -1.0011902481 0.0002765145 B 1.4061807347 0.4441107948 0.0001487174 N 0.3173555577 1.3499035688 -0.0000366691 F -2.0806405406 1.8447826693 -0.0002060125 F -0.6283149100 -2.6837804064 0.0005131202 F 2.6829878706 0.7219138249 0.0003121246 H -2.3788005875 -0.6182216830 -0.0000191733 H 1.8510667355 -1.6204560488 0.0005239042 H 0.5505917075 2.3476815359 0.0000457438 12 2,4,6-Trifluoroborazine 11b$_1$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.2458623216 -1.3891447975 0.0006276617 N -1.4413374474 -0.4345129613 -0.0013768697 B -0.9724202544 1.0227400676 0.0005160958 N 1.0707376987 -0.9619424861 0.0007831909 B 1.4381383197 0.4330743212 0.0007704546 N 0.3612685941 1.3938085602 0.0001441765 F -2.0917401421 1.7099153765 0.0012168844 F -0.7977784558 -2.5811218495 0.0011080772 F 2.6944036873 0.8114270737 -0.0001340740 H -2.4118217292 -0.7265690873 -0.0013828173 H 1.8066195732 -1.6599759429 0.0002172899 H 0.5889568050 2.3823271843 -0.0009749261 12 2,4,6-Trifluoroborazine 13a$_1$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3203616788 -1.3621408388 0.0003030953 N -1.3611145051 -0.4101138396 0.0000692369 B -1.0197078922 0.9586128398 -0.0000714744 N 1.0354287771 -0.9734983115 0.0003149014 B 1.3396630204 0.4037908815 0.0002082749 N 0.3253186261 1.3840281858 0.0000148501 F -2.0471135656 1.9238185784 -0.0003114299 F -0.6423194652 -2.7347436989 0.0003274962 F 2.6898339571 0.8097549753 0.0002635682 H -2.3335117275 -0.7032248184 -0.0000242304 H 1.7754628838 -1.6690034999 0.0004642691 H 0.5575858973 2.3727450051 -0.0000434136 12 2,4,6-Trifluoroborazine 1b$_2$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3266306565 -1.3889320433 0.0002694632 N -1.3709589670 -0.4130745315 0.0000879447 B -1.0396534319 0.9773707711 -0.0001050084 N 1.0429454723 -0.9805901623 0.0003211333 B 1.3660490722 0.4116605705 0.0001712796 N 0.3276981421 1.3939865772 -0.0000756339 F -2.0519077205 1.9283386634 -0.0002603566 F -0.6438870184 -2.7409376588 0.0003266694 F 2.6959528587 0.8117864403 0.0003453318 H -2.3405179629 -0.7053526101 0.0000076392 H 1.7808256162 -1.6740762408 0.0004741742 H 0.5592489229 2.3798456832 -0.0000474928 12 2,4,6-Trifluoroborazine 2b$_2$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3114549689 -1.4329924005 0.0003343086 N -1.3801651525 -0.4196865241 0.0000291451 B -0.9815694609 0.9233152739 -0.0000472546 N 1.0400885834 -0.9783971888 0.0003465677 B 1.4112943542 0.3984711004 0.0002253518 N 0.3345622049 1.4034500721 0.0000260487 F -2.1301403073 2.0030549184 -0.0002697600 F -0.6491825399 -2.7054650894 0.0003088015 F 2.6607032867 0.8131450867 0.0002543556 H -2.3474108583 -0.7197854320 -0.0000349263 H 1.7778399328 -1.6724353726 0.0004519655 H 0.5745992532 2.3873510148 -0.0001094598 12 2,4,6-Trifluoroborazine 3b$_2$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3369988457 -1.4330880220 0.0002603499 N -1.3866568588 -0.4178696829 0.0001432316 B -1.0727498157 1.0084544486 -0.0000151922 N 1.0548768187 -0.9917758947 0.0002736576 B 1.4095422007 0.4247854468 0.0000877777 N 0.3314653933 1.4099776436 -0.0000925733 F -2.0262486236 1.9042713843 0.0000197630 F -0.6358635350 -2.7068496327 0.0003291228 F 2.6624217451 0.8016085601 0.0001225920 H -2.3581015425 -0.7106059158 -0.0003676517 H 1.7941370504 -1.6866308431 0.0008634174 H 0.5633403406 2.3977479666 -0.0001093511 12 2,4,6-Trifluoroborazine 4b$_2$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.4184686176 -1.4467527791 0.0005466336 N -1.3730899852 -0.4326690795 0.0000491493 B -1.0463559387 0.9836605077 -0.0002687240 N 1.0272792750 -0.9656745175 -0.0000483739 B 1.4177285680 0.5070094731 0.0005284309 N 0.3468743438 1.3974144541 0.0000215078 F -2.0017153738 1.8808250124 -0.0008060758 F -0.6049651166 -2.7414790369 0.0013343065 F 2.6984735526 0.7733611959 0.0013062282 H -2.3565096022 -0.6828490824 -0.0000217467 H 1.7741215515 -1.6672610291 -0.0011168183 H 0.5357916706 2.3944403402 -0.0000093739 12 2,4,6-Trifluoroborazine 8b$_1$-ionized Geometry ($\omega$B97X-V/def2-TZVPP) B -0.3080959814 -1.4332176092 0.0002104061 N -1.3135906225 -0.3952044158 0.0003081469 B -1.0494283283 1.0247298139 0.0000967103 N 1.0533871011 -1.0295141764 0.0003148515 B 1.2549619540 0.3777750285 0.0001157345 N 0.3089725575 1.4398788690 -0.0000603758 F -2.0837526521 1.8943625892 -0.0002074491 F -0.6901517087 -2.7286552054 0.0003224644 F 2.6161964347 0.7888435156 0.0002573632 H -2.2918105618 -0.6922124004 -0.0003532265 H 1.8591448842 -1.6422211301 0.0006621995 H 0.6433312507 2.3954605800 -0.0001516810