| Raw energies for
the NHTBH38/04 database calculated by 29 DFT methods and 6 ab initio methods
(QCISD/MG3 Geometries; MG3S Basis) |
|||||||||||||||||||||||||||||||||||||
| Molecule |
B1B95 |
B3LYP |
B97-1 |
B97-2 |
B98 |
BB1K |
BB95 |
BHandHLYP |
BLYP |
BP86 |
LSDA |
MPW1B95 |
MPW1K |
MPW1KCIS |
MPW1PW91 |
MPW3B98 |
MPWB1K |
mPWKCIS |
MPWKCIS1K |
mPWLYP |
mPWPW91 |
O3LYP |
PBE |
PBE1PBE |
TPSS |
TPSS1KCIS |
TPSSh |
TPSSKCIS |
VSXC |
X3LYP |
|
HF |
MP2 |
MP3 |
MP4SDQ |
QCISD |
QCISD(T) |
| H |
-0.4980742 |
-0.5021559 |
-0.5025778 |
-0.5040247 |
-0.5026697 |
-0.4983679 |
-0.4975548 |
-0.4985455 |
-0.4975548 |
-0.5000257 |
-0.4783872 |
-0.4974095 |
-0.5042617 |
-0.5066601 |
-0.5036593 |
-0.4986109 |
-0.4978192 |
-0.5062102 |
-0.5075063 |
-0.4965172 |
-0.5028789 |
-0.499583 |
-0.4996181 |
-0.5010375 |
-0.4998683 |
-0.4998505 |
-0.4998543 |
-0.4998683 |
-0.5022902 |
-0.4995926 |
-0.4998098 |
-0.4998098 |
-0.4998098 |
-0.4998098 |
-0.4998098 |
-0.4998098 |
|
| C2H4 |
-78.5636312 |
-78.6210493 |
-78.5865699 |
-78.5854206 |
-78.5824918 |
-78.5613499 |
-78.5705586 |
-78.5617505 |
-78.5730831 |
-78.6113019 |
-77.8476267 |
-78.5604094 |
-78.5903146 |
-78.6858858 |
-78.5922237 |
-78.5309791 |
-78.558865 |
-78.6893585 |
-78.682109 |
-78.5696261 |
-78.5971102 |
-78.5872298 |
-78.4972118 |
-78.5091078 |
-78.6298904 |
-78.6121621 |
-78.6216346 |
-78.6230524 |
-78.6512738 |
-78.5758662 |
-78.0621968 |
-78.3908871 |
-78.4134959 |
-78.4159603 |
-78.4166619 |
-78.4309101 |
|
| CH3 |
-39.8195105 |
-39.8578239 |
-39.8344852 |
-39.8353941 |
-39.8352441 |
-39.8203086 |
-39.8189954 |
-39.82781 |
-39.8265997 |
-39.8499022 |
-39.4386514 |
-39.8171675 |
-39.8451307 |
-39.8940577 |
-39.8432041 |
-39.806697 |
-39.8183931 |
-39.8933525 |
-39.8963238 |
-39.8232534 |
-39.8415201 |
-39.8391752 |
-39.7868292 |
-39.7977899 |
-39.8626865 |
-39.8507829 |
-39.8595829 |
-39.8549314 |
-39.8724346 |
-39.8323137 |
-39.5765133 |
-39.7301175 |
-39.7485322 |
-39.7507235 |
-39.7513668 |
-39.7558043 |
|
| CH3C2H4 |
-118.4256021 |
-118.5160731 |
-118.4648889 |
-118.4637772 |
-118.4601823 |
-118.4267799 |
-118.4271087 |
-118.4307355 |
-118.4317603 |
-118.5022903 |
-117.3479385 |
-118.422268 |
-118.4844763 |
-118.619251 |
-118.4814683 |
-118.381024 |
-118.4241228 |
-118.6197448 |
-118.6220422 |
-118.427369 |
-118.4808027 |
-118.4643232 |
-118.3289014 |
-118.3551127 |
-118.5316553 |
-118.5033362 |
-118.5221383 |
-118.5159673 |
-118.5578164 |
-118.4467126 |
-117.6718131 |
-118.1644981 |
-118.2042067 |
-118.207912 |
-118.2089183 |
-118.2274941 |
|
| CH3Cl |
-500.1676321 |
-500.1588647 |
-500.079963 |
-500.1624493 |
-500.0815404 |
-500.1688449 |
-500.168257 |
-500.1111529 |
-500.1114527 |
-500.1836686 |
-498.2587479 |
-500.1716306 |
-500.1522373 |
-500.3099284 |
-500.15145 |
-500.0444306 |
-500.1721308 |
-500.3116295 |
-500.3098747 |
-500.1174672 |
-500.1531986 |
-500.1252677 |
-499.8908149 |
-499.9355972 |
-500.1696768 |
-500.1826482 |
-500.1602908 |
-500.1949962 |
-500.3274687 |
-500.0848475 |
-499.1408286 |
-499.5097246 |
-499.5398127 |
-499.5411476 |
-499.5410864 |
-499.5565825 |
|
| CH3F |
-139.7423494 |
-139.7983248 |
-139.7509069 |
-139.7493558 |
-139.7448045 |
-139.734133 |
-139.7618944 |
-139.7289438 |
-139.7623967 |
-139.7915074 |
-138.7629349 |
-139.7388897 |
-139.7485661 |
-139.8752495 |
-139.7583006 |
-139.6953974 |
-139.7316535 |
-139.8858362 |
-139.8598602 |
-139.7605445 |
-139.7748893 |
-139.748706 |
-139.6377593 |
-139.6444661 |
-139.8082036 |
-139.7920865 |
-139.7941867 |
-139.8104789 |
-139.832304 |
-139.7456946 |
-139.0908248 |
-139.5180568 |
-139.5302677 |
-139.5358389 |
-139.5358489 |
-139.5481799 |
|
| CH3OH |
-115.7109905 |
-115.7719503 |
-115.7292073 |
-115.7261328 |
-115.7242441 |
-115.7041863 |
-115.7275566 |
-115.7002543 |
-115.7287268 |
-115.7675391 |
-114.827779 |
-115.7074609 |
-115.7285724 |
-115.8472097 |
-115.736384 |
-115.6703146 |
-115.7016007 |
-115.856114 |
-115.8345902 |
-115.7263232 |
-115.7501234 |
-115.7278127 |
-115.6252842 |
-115.6327214 |
-115.7807906 |
-115.7614876 |
-115.7684924 |
-115.7776568 |
-115.7996109 |
-115.7202019 |
-115.0873471 |
-115.5080168 |
-115.5233676 |
-115.5277865 |
-115.5280248 |
-115.5419735 |
|
| Cl |
-460.2065201 |
-460.1694266 |
-460.1045004 |
-460.1859486 |
-460.1077383 |
-460.2084401 |
-460.2009494 |
-460.158062 |
-460.1534453 |
-460.1935747 |
-458.6453331 |
-460.2114775 |
-460.1737945 |
-460.2823679 |
-460.1723223 |
-460.1008163 |
-460.2124384 |
-460.2823359 |
-460.2838854 |
-460.160347 |
-460.1717007 |
-460.1512303 |
-459.9608735 |
-459.9993123 |
-460.1713022 |
-460.1959514 |
-460.1662148 |
-460.2026697 |
-460.3234702 |
-460.1202125 |
-459.4789685 |
-459.6377804 |
-459.65904 |
-459.6605371 |
-459.6606887 |
-459.6668412 |
|
| ClF |
-560.0435519 |
-560.025921 |
-559.935954 |
-560.013619 |
-559.932055 |
-560.032487 |
-560.0695699 |
-559.9668264 |
-560.0113197 |
-560.0585662 |
-557.8939088 |
-560.0464007 |
-559.9878785 |
-560.1818703 |
-560.0031068 |
-559.9023377 |
-560.0352553 |
-560.197597 |
-560.1582872 |
-560.0195222 |
-560.0281295 |
-559.9781983 |
-559.7348495 |
-559.7617157 |
-560.0396127 |
-560.0561209 |
-560.0205923 |
-560.0809788 |
-560.2008852 |
-559.9490461 |
-558.8913864 |
-559.3360365 |
-559.3492554 |
-559.3552316 |
-559.3545827 |
-559.3711398 |
|
| Cl- |
-460.3366378 |
-460.3042383 |
-460.2368512 |
-460.3174192 |
-460.2411913 |
-460.3374433 |
-460.3369005 |
-460.2838761 |
-460.2842947 |
-460.3319356 |
-458.7926472 |
-460.3422967 |
-460.3035811 |
-460.4187015 |
-460.3038326 |
-460.2331055 |
-460.3420461 |
-460.4204254 |
-460.417502 |
-460.2926122 |
-460.3059405 |
-460.2823292 |
-460.0947262 |
-460.1303561 |
-460.3031488 |
-460.3262357 |
-460.2971962 |
-460.3341222 |
-460.4567791 |
-460.2532743 |
-459.5663711 |
-459.7705352 |
-459.7871009 |
-459.7858274 |
-459.7855561 |
-459.7949851 |
|
| CO |
-113.3159527 |
-113.3547723 |
-113.3215281 |
-113.3107199 |
-113.3104657 |
-113.3041066 |
-113.3422113 |
-113.2963072 |
-113.3417373 |
-113.3513705 |
-112.4568356 |
-113.3118084 |
-113.3021283 |
-113.4152377 |
-113.3165688 |
-113.2671382 |
-113.301182 |
-113.4293593 |
-113.3931968 |
-113.3398683 |
-113.3392568 |
-113.316559 |
-113.2264534 |
-113.2228103 |
-113.3665803 |
-113.3546035 |
-113.3515534 |
-113.3742572 |
-113.3905957 |
-113.3127661 |
-112.7769759 |
-113.1299206 |
-113.1262668 |
-113.1357873 |
-113.1352235 |
-113.1507144 |
|
| F |
-99.7383408 |
-99.761653 |
-99.7322221 |
-99.7295047 |
-99.7264722 |
-99.7339333 |
-99.7484133 |
-99.7354982 |
-99.7530984 |
-99.7533697 |
-99.0957528 |
-99.7360873 |
-99.7326629 |
-99.8023943 |
-99.7377256 |
-99.7064669 |
-99.7322543 |
-99.8076811 |
-99.7944567 |
-99.7515356 |
-99.7460454 |
-99.729385 |
-99.6609865 |
-99.6672361 |
-99.7641279 |
-99.7620766 |
-99.7566792 |
-99.7718575 |
-99.7822716 |
-99.7340878 |
-99.4016932 |
-99.5985612 |
-99.6089159 |
-99.6099924 |
-99.6104375 |
-99.6139143 |
|
| F- |
-99.8561374 |
-99.8886932 |
-99.8527895 |
-99.8492618 |
-99.8484007 |
-99.8450357 |
-99.8805465 |
-99.8410842 |
-99.8839035 |
-99.8882326 |
-99.244005 |
-99.8537837 |
-99.8418503 |
-99.9308192 |
-99.8557379 |
-99.8263841 |
-99.8435293 |
-99.9442186 |
-99.909655 |
-99.8842345 |
-99.877285 |
-99.8520873 |
-99.7912819 |
-99.784183 |
-99.8865588 |
-99.8802763 |
-99.8745778 |
-99.8959831 |
-99.9086206 |
-99.8586744 |
-99.4456557 |
-99.7248163 |
-99.7150205 |
-99.7222939 |
-99.7214363 |
-99.7282117 |
|
| F2 |
-199.5341303 |
-199.5813203 |
-199.5256336 |
-199.5182241 |
-199.5124156 |
-199.5107938 |
-199.5843472 |
-199.4946113 |
-199.5825298 |
-199.5886686 |
-198.3145952 |
-199.5286057 |
-199.4982952 |
-199.6659314 |
-199.5275586 |
-199.4671725 |
-199.5071243 |
-199.6933033 |
-199.6218621 |
-199.5824214 |
-199.5719945 |
-199.5213303 |
-199.4048496 |
-199.388991 |
-199.6005018 |
-199.585707 |
-199.5750566 |
-199.6189246 |
-199.625939 |
-199.5254275 |
-198.7450767 |
-199.260215 |
-199.2587161 |
-199.266088 |
-199.2654732 |
-199.2821958 |
|
| HC2H4 |
-79.1257252 |
-79.1900374 |
-79.1528679 |
-79.1531053 |
-79.1508757 |
-79.1264597 |
-79.1268179 |
-79.1318334 |
-79.1326245 |
-79.179554 |
-78.39715 |
-79.1227675 |
-79.1675036 |
-79.259775 |
-79.1653055 |
-79.0967346 |
-79.1240889 |
-79.2599449 |
-79.2618951 |
-79.1286615 |
-79.1645756 |
-79.1552162 |
-79.0612596 |
-79.0794009 |
-79.200183 |
-79.1800257 |
-79.1937654 |
-79.1885604 |
-79.2184574 |
-79.1425345 |
-78.6257979 |
-78.9482072 |
-78.9776851 |
-78.980687 |
-78.9815785 |
-78.9929416 |
|
| HCl |
-460.8744793 |
-460.838791 |
-460.7738232 |
-460.8582872 |
-460.7779814 |
-460.8758122 |
-460.8734991 |
-460.8191572 |
-460.8171989 |
-460.8669813 |
-459.3181804 |
-460.8792722 |
-460.8429445 |
-460.9565008 |
-460.8423274 |
-460.7665563 |
-460.8797017 |
-460.9573068 |
-460.9567094 |
-460.8240787 |
-460.8430464 |
-460.8221861 |
-460.6298454 |
-460.6674046 |
-460.841363 |
-460.8640704 |
-460.8357837 |
-460.8714109 |
-460.996484 |
-460.7869169 |
-460.1012375 |
-460.302598 |
-460.3226758 |
-460.3227085 |
-460.3225275 |
-460.3308034 |
|
| HCN |
-93.4162789 |
-93.459395 |
-93.4272555 |
-93.4195226 |
-93.4174937 |
-93.4061876 |
-93.4388171 |
-93.3995791 |
-93.4387257 |
-93.4561842 |
-92.6436318 |
-93.4120812 |
-93.4132559 |
-93.5190578 |
-93.4253389 |
-93.3717267 |
-93.4031577 |
-93.531076 |
-93.5004564 |
-93.4362272 |
-93.444509 |
-93.4258667 |
-93.342201 |
-93.3402434 |
-93.4717491 |
-93.4578359 |
-93.4583973 |
-93.4753219 |
-93.4943013 |
-93.4180956 |
-92.9062001 |
-93.2485927 |
-93.2480495 |
-93.2540412 |
-93.2541538 |
-93.2711243 |
|
| HCO |
-113.8503891 |
-113.8971033 |
-113.8597446 |
-113.8507521 |
-113.8501201 |
-113.838037 |
-113.8780997 |
-113.8321379 |
-113.879596 |
-113.8965794 |
-112.9892801 |
-113.8459944 |
-113.8454047 |
-113.9622848 |
-113.8602495 |
-113.8032695 |
-113.8349405 |
-113.9771191 |
-113.9394237 |
-113.8775613 |
-113.8839147 |
-113.8587885 |
-113.7681507 |
-113.764072 |
-113.9121748 |
-113.8955043 |
-113.8965886 |
-113.9159701 |
-113.9312538 |
-113.8525382 |
-113.2901268 |
-113.6542635 |
-113.6539741 |
-113.6630037 |
-113.6637371 |
-113.6790619 |
|
| HF |
-100.4579488 |
-100.4851798 |
-100.4541538 |
-100.454163 |
-100.4501734 |
-100.4498886 |
-100.4756708 |
-100.4434578 |
-100.4747761 |
-100.4835497 |
-99.8316081 |
-100.4552318 |
-100.448542 |
-100.5300743 |
-100.4583957 |
-100.4253852 |
-100.4479562 |
-100.5396604 |
-100.5150067 |
-100.4737375 |
-100.4737615 |
-100.4545007 |
-100.3862488 |
-100.3858913 |
-100.4849387 |
-100.4800758 |
-100.4752367 |
-100.492785 |
-100.509744 |
-100.4546491 |
-100.0558188 |
-100.3244763 |
-100.3240534 |
-100.3271336 |
-100.3270668 |
-100.3330859 |
|
| HN2 |
-110.0277052 |
-110.0735394 |
-110.0375084 |
-110.0289929 |
-110.026583 |
-110.0146189 |
-110.0570916 |
-110.006657 |
-110.0570371 |
-110.0770323 |
-109.1761622 |
-110.0230435 |
-110.0229942 |
-110.1397266 |
-110.0387373 |
-109.9776337 |
-110.0113371 |
-110.155495 |
-110.1154457 |
-110.0548633 |
-110.0638614 |
-110.0383449 |
-109.9505653 |
-109.9446066 |
-110.0899541 |
-110.0730281 |
-110.0740759 |
-110.0938718 |
-110.1076024 |
-110.02904 |
-109.4655098 |
-109.8183774 |
-109.8287346 |
-109.8366343 |
-109.8439277 |
-109.8607159 |
|
| HNC |
-93.3948514 |
-93.4372266 |
-93.4062161 |
-93.3975095 |
-93.3969067 |
-93.3859301 |
-93.4150821 |
-93.379923 |
-93.4149221 |
-93.4327783 |
-92.6211942 |
-93.3909629 |
-93.3928147 |
-93.496097 |
-93.4034434 |
-93.3514727 |
-93.3831127 |
-93.5069145 |
-93.4796197 |
-93.4125248 |
-93.4206075 |
-93.4032525 |
-93.3183281 |
-93.3183706 |
-93.4472953 |
-93.4341902 |
-93.4348178 |
-93.4505429 |
-93.4716403 |
-93.3961456 |
-92.8905728 |
-93.2203237 |
-93.2258796 |
-93.2307094 |
-93.2310509 |
-93.2473421 |
|
| N2 |
-109.5287447 |
-109.5663877 |
-109.5332955 |
-109.5242217 |
-109.5206026 |
-109.5155929 |
-109.5573787 |
-109.5044674 |
-109.5547147 |
-109.5673817 |
-108.6796356 |
-109.5241713 |
-109.5145404 |
-109.6286576 |
-109.5306397 |
-109.4752019 |
-109.5123516 |
-109.6440502 |
-109.6041864 |
-109.5526119 |
-109.5554323 |
-109.5317647 |
-109.4451074 |
-109.4389481 |
-109.5817504 |
-109.5690227 |
-109.566074 |
-109.5895245 |
-109.6027475 |
-109.5243109 |
-108.9807917 |
-109.351664 |
-109.3440511 |
-109.3523786 |
-109.3514115 |
-109.3689985 |
|
| N2O |
-184.6743362 |
-184.7315566 |
-184.6790007 |
-184.6683069 |
-184.6583157 |
-184.6463011 |
-184.7356995 |
-184.6181198 |
-184.7247848 |
-184.7513512 |
-183.347453 |
-184.6668579 |
-184.6441773 |
-184.8357522 |
-184.6791625 |
-184.5850305 |
-184.6412774 |
-184.8692084 |
-184.7827288 |
-184.723411 |
-184.7332081 |
-184.6830606 |
-184.5566617 |
-184.53261 |
-184.7673999 |
-184.7417044 |
-184.7371415 |
-184.7811756 |
-184.7938406 |
-184.6648389 |
-183.7463014 |
-184.3832323 |
-184.3534364 |
-184.3697068 |
-184.3675726 |
-184.4003635 |
|
| OH |
-75.7344794 |
-75.765035 |
-75.7382422 |
-75.7339613 |
-75.7341958 |
-75.7294659 |
-75.7458487 |
-75.732343 |
-75.7521418 |
-75.7604459 |
-75.1927968 |
-75.7318014 |
-75.736959 |
-75.8037175 |
-75.7426837 |
-75.7095799 |
-75.7274654 |
-75.8096373 |
-75.7947534 |
-75.7501526 |
-75.7519995 |
-75.7376901 |
-75.6787143 |
-75.6819112 |
-75.7686324 |
-75.7612131 |
-75.7612129 |
-75.7709733 |
-75.7816082 |
-75.7380821 |
-75.4177221 |
-75.6143102 |
-75.6263414 |
-75.6278524 |
-75.628546 |
-75.6334279 |
|
| OH- |
-75.791151 |
-75.8296831 |
-75.7978804 |
-75.7924431 |
-75.7947838 |
-75.7804321 |
-75.8147043 |
-75.7780516 |
-75.8193672 |
-75.8328903 |
-75.2758944 |
-75.7884486 |
-75.7863116 |
-75.8697294 |
-75.7995599 |
-75.76817 |
-75.778635 |
-75.8825544 |
-75.8494706 |
-75.81904 |
-75.8201189 |
-75.7978095 |
-75.7464697 |
-75.7382266 |
-75.8285714 |
-75.8177246 |
-75.8174 |
-75.8323958 |
-75.8438679 |
-75.8004826 |
-75.4077514 |
-75.6823385 |
-75.6743048 |
-75.681597 |
-75.6808818 |
-75.6898548 |
|
| OH-∙∙∙CH3F |
-215.5541795 |
-215.6492199 |
-215.5709269 |
-215.5615797 |
-215.5612009 |
-215.5356878 |
-215.5968271 |
-215.529018 |
-215.602452 |
-215.6449086 |
-214.0667592 |
-215.5495419 |
-215.5559697 |
-215.7657359 |
-215.5787948 |
-215.4879 |
-215.5326298 |
-215.7893417 |
-215.7302578 |
-215.6025066 |
-215.6161714 |
-215.5635499 |
-215.4065947 |
-215.4044766 |
-215.6584812 |
-215.6313616 |
-215.6330939 |
-215.6647059 |
-215.7076817 |
-215.5682356 |
-214.5179164 |
-215.2228783 |
-215.2269117 |
-215.2396971 |
-215.2390782 |
-215.260945 |
|
| HOCH3∙∙∙F- |
-215.6147154 |
-215.709257 |
-215.6317658 |
-215.6235157 |
-215.622218 |
-215.5969115 |
-215.6560094 |
-215.5894996 |
-215.6607761 |
-215.7067539 |
-214.1370166 |
-215.6104273 |
-215.6203571 |
-215.8265658 |
-215.6424048 |
-215.5485274 |
-215.594119 |
-215.8495131 |
-215.7921979 |
-215.6610733 |
-215.6786744 |
-215.6254369 |
-215.4692988 |
-215.4683351 |
-215.7178283 |
-215.6912945 |
-215.6931656 |
-215.7236623 |
-215.7539175 |
-215.6284637 |
-214.5735342 |
-215.282384 |
-215.2877972 |
-215.2981275 |
-215.2977224 |
-215.320275 |
|
| F-…CH3F |
-239.6199192 |
-239.7091979 |
-239.6265894 |
-239.6192176 |
-239.6155735 |
-239.6007898 |
-239.6642737 |
-239.5925603 |
-239.6686065 |
-239.7018962 |
-238.036329 |
-239.6155282 |
-239.6119526 |
-239.8278174 |
-239.6357543 |
-239.5466638 |
-239.5979598 |
-239.8525029 |
-239.7909096 |
-239.6692637 |
-239.674921 |
-239.6190062 |
-239.4529365 |
-239.4511845 |
-239.7181321 |
-239.695057 |
-239.6915773 |
-239.7298777 |
-239.7721953 |
-239.6273439 |
-238.5561643 |
-239.265244 |
-239.2676811 |
-239.2806343 |
-239.279914 |
-239.2995948 |
|
| Cl-…CH3F |
-600.0919068 |
-600.1156575 |
-600.0021293 |
-600.079307 |
-599.999888 |
-600.0848458 |
-600.1112142 |
-600.0264924 |
-600.059157 |
-600.1361321 |
-597.5737083 |
-600.0953039 |
-600.0654617 |
-600.307003 |
-600.0753312 |
-599.944378 |
-600.0879326 |
-600.3193333 |
-600.2905917 |
-600.0672797 |
-600.0940639 |
-600.0410003 |
-599.7467284 |
-599.7887414 |
-600.1249714 |
-600.1318823 |
-600.104918 |
-600.1582617 |
-600.3107964 |
-600.0126977 |
-598.6688703 |
-599.3036647 |
-599.331883 |
-599.3362215 |
-599.3359352 |
-599.3581556 |
|
| F-…CH3Cl |
-600.0490924 |
-600.0723926 |
-599.960459 |
-600.0366587 |
-599.957191 |
-600.0390347 |
-600.0752739 |
-599.9783088 |
-600.0271865 |
-600.0998535 |
-597.5379687 |
-600.0567607 |
-600.0194264 |
-600.2669513 |
-600.0329438 |
-599.9053421 |
-600.0419239 |
-600.2836166 |
-600.2445582 |
-600.0314918 |
-600.0662108 |
-599.999078 |
-599.7116383 |
-599.7463476 |
-600.0894064 |
-600.089443 |
-600.0623879 |
-600.1200607 |
-600.2614857 |
-599.9699438 |
-598.6098713 |
-599.2599203 |
-599.2805403 |
-599.2890457 |
-599.2883004 |
-599.3115589 |
|
| Cl-…CH3Cl |
-960.5191803 |
-960.4783383 |
-960.3337015 |
-960.4946561 |
-960.339177 |
-960.5214268 |
-960.5201055 |
-960.4105763 |
-960.410773 |
-960.5311475 |
-957.0724417 |
-960.5299775 |
-960.4712112 |
-960.7439029 |
-960.4707054 |
-960.2957555 |
-960.5302455 |
-960.7476767 |
-960.7425497 |
-960.4267277 |
-960.4750627 |
-960.4198947 |
-960.002537 |
-960.082154 |
-960.4893208 |
-960.5248428 |
-960.4736726 |
-960.545475 |
-960.8080353 |
-960.3539698 |
-958.7209057 |
-959.2972126 |
-959.343411 |
-959.3431928 |
-959.3428737 |
-959.3685206 |
|
| H-N2O-TS |
-185.1469186 |
-185.2148927 |
-185.1554926 |
-185.1425438 |
-185.1363954 |
-185.1159979 |
-185.2146857 |
-185.0910387 |
-185.2080849 |
-185.2384676 |
-183.8208035 |
-185.1389934 |
-185.1210906 |
-185.3219886 |
-185.1594792 |
-185.060603 |
-185.110734 |
-185.3588658 |
-185.2636397 |
-185.2069798 |
-185.218931 |
-185.1624818 |
-185.0396174 |
-185.0106344 |
-185.253859 |
-185.2210537 |
-185.2213031 |
-185.2635684 |
-185.2705974 |
-185.145729 |
-184.2010377 |
-184.8236911 |
-184.8106464 |
-184.8270796 |
-184.835684 |
-184.8697439 |
|
| H-F-H-TS |
-100.8970928 |
-100.9366172 |
-100.8947299 |
-100.8928287 |
-100.8921307 |
-100.8837135 |
-100.925876 |
-100.879413 |
-100.9296629 |
-100.9421457 |
-100.2790774 |
-100.8934918 |
-100.8895003 |
-100.9847805 |
-100.9060153 |
-100.8647415 |
-100.8812672 |
-101.000306 |
-100.9597839 |
-100.9289174 |
-100.9311056 |
-100.9023715 |
-100.8412808 |
-100.8316131 |
-100.9412558 |
-100.9283714 |
-100.9275932 |
-100.9462061 |
-100.9534733 |
-100.9035804 |
-100.4622678 |
-100.7472362 |
-100.7476383 |
-100.752738 |
-100.7546953 |
-100.7625398 |
|
| H-Cl-H-TS |
-461.3465221 |
-461.3199625 |
-461.2492741 |
-461.3321871 |
-461.2549297 |
-461.3452126 |
-461.3515389 |
-461.2901351 |
-461.2979045 |
-461.3536039 |
-459.7917472 |
-461.3506446 |
-461.3203493 |
-461.441387 |
-461.3228231 |
-461.2397745 |
-461.3486746 |
-461.4453743 |
-461.4367367 |
-461.3046505 |
-461.3285271 |
-461.3018939 |
-461.1128142 |
-461.1458797 |
-461.3281513 |
-461.3426935 |
-461.3205357 |
-461.3528091 |
-461.471046 |
-461.2655713 |
-460.5499092 |
-460.7631161 |
-460.7848929 |
-460.7866868 |
-460.7888186 |
-460.7986811 |
|
| H-F-CH3-TS |
-140.1961895 |
-140.2653793 |
-140.2092309 |
-140.205956 |
-140.204398 |
-140.1821953 |
-140.2279287 |
-140.179631 |
-140.2339253 |
-140.2656384 |
-139.2196227 |
-140.1916124 |
-140.2035851 |
-140.3462062 |
-140.2204187 |
-140.1515981 |
-140.1790209 |
-140.3633006 |
-140.3201247 |
-140.2322647 |
-140.2475786 |
-140.2121718 |
-140.107521 |
-140.1041313 |
-140.2804183 |
-140.2560952 |
-140.2621036 |
-140.2800973 |
-140.2998722 |
-140.2099063 |
-139.5148539 |
-139.9584034 |
-139.970776 |
-139.9791313 |
-139.9823586 |
-139.9969923 |
|
| H-Cl-CH3-TS |
-500.6512368 |
-500.652399 |
-500.5680061 |
-500.6490742 |
-500.5713458 |
-500.6498983 |
-500.6578175 |
-500.5948159 |
-500.6046214 |
-500.6814706 |
-498.7405097 |
-500.6545569 |
-500.6409051 |
-500.8070176 |
-500.6430396 |
-500.5309626 |
-500.6527482 |
-500.8118592 |
-500.8023171 |
-500.6104945 |
-500.649667 |
-500.6159505 |
-500.3843256 |
-500.424762 |
-500.6683796 |
-500.6733737 |
-500.6568556 |
-500.688626 |
-500.8181462 |
-500.5757534 |
-499.6063393 |
-499.983376 |
-500.0159717 |
-500.0192317 |
-500.0215476 |
-500.0385594 |
|
| H-F2-TS |
-200.0369239 |
-200.095142 |
-200.0316012 |
-200.023162 |
-200.0194202 |
-200.0109169 |
-200.0960437 |
-199.9998685 |
-200.0984 |
-200.1064639 |
-198.8180829 |
-200.0308305 |
-200.0060754 |
-200.1830926 |
-200.0379804 |
-199.9719698 |
-200.0070819 |
-200.2154264 |
-200.1337531 |
-200.0985447 |
-200.0898665 |
-200.0308688 |
-199.9198118 |
-199.8969117 |
-200.1174571 |
-200.0959336 |
-200.0888682 |
-200.1332873 |
-200.1393553 |
-200.0366926 |
-199.260583 |
-199.7133115 |
-199.7264139 |
-199.7378899 |
-199.7605308 |
-199.7778997 |
|
| F-CH3-F-TS |
-239.6005117 |
-239.6932953 |
-239.609812 |
-239.6010113 |
-239.5984927 |
-239.5778011 |
-239.6532167 |
-239.5695 |
-239.6588651 |
-239.6917966 |
-238.0263277 |
-239.5955944 |
-239.5893521 |
-239.812458 |
-239.617794 |
-239.5288045 |
-239.5747172 |
-239.8417669 |
-239.7685395 |
-239.6598923 |
-239.6645076 |
-239.6016833 |
-239.4423176 |
-239.4329734 |
-239.7089903 |
-239.6814719 |
-239.6792855 |
-239.7203954 |
-239.7530776 |
-239.6111492 |
-238.5242205 |
-239.2431167 |
-239.2399851 |
-239.2575057 |
-239.2567211 |
-239.2790385 |
|
| Cl-CH3-Cl-TS |
-960.5008967 |
-960.463954 |
-960.3183248 |
-960.4772676 |
-960.3240841 |
-960.4999929 |
-960.5092898 |
-960.3900982 |
-960.4019337 |
-960.5213783 |
-957.0620174 |
-960.5111443 |
-960.450019 |
-960.7292429 |
-960.4535028 |
-960.2805791 |
-960.5085271 |
-960.7371296 |
-960.7217905 |
-960.418124 |
-960.4645039 |
-960.402204 |
-959.991506 |
-960.0645521 |
-960.4809373 |
-960.5119047 |
-960.4624053 |
-960.536327 |
-960.7907712 |
-960.3392894 |
-958.6947989 |
-959.273904 |
-959.3184242 |
-959.3193756 |
-959.3198533 |
-959.3481553 |
|
| F-CH3-Cl-TS |
-600.0462149 |
-600.0725424 |
-599.9596598 |
-600.0346478 |
-599.9566687 |
-600.0342244 |
-600.0774705 |
-599.974569 |
-600.0339841 |
-600.1024511 |
-597.5399447 |
-600.0488385 |
-600.0149632 |
-600.2665184 |
-600.0311692 |
-599.8996083 |
-600.0369374 |
-600.2855448 |
-600.2404018 |
-600.0347449 |
-600.0665744 |
-599.9742178 |
-599.7131966 |
-599.744365 |
-600.0899314 |
-600.0917186 |
-600.065621 |
-600.1236208 |
-600.2684245 |
-599.9668667 |
-598.6035774 |
-599.2538412 |
-599.2737063 |
-599.2836511 |
-599.2832855 |
-599.3083066 |
|
| OH-CH3F-TS |
-215.5390674 |
-215.6374674 |
-215.5585485 |
-215.5479464 |
-215.548493 |
-215.5167567 |
-215.5907909 |
-215.5094088 |
-215.5973512 |
-215.6397835 |
-214.0618931 |
-215.5338326 |
-215.5377707 |
-215.7549839 |
-215.5655383 |
-215.4738774 |
-215.5133984 |
-215.7836607 |
-215.7119826 |
-215.5977718 |
-215.6111229 |
-215.5512286 |
-215.4012271 |
-215.3908993 |
-215.6540459 |
-215.6221648 |
-215.6252728 |
-215.6599139 |
-215.6914445 |
-215.5561087 |
-214.4880047 |
-215.2048874 |
-215.2033653 |
-215.2201758 |
-215.21962 |
-215.2446574 |
|
| HN2-TS |
-110.0092581 |
-110.0560751 |
-110.0174327 |
-110.008197 |
-110.0062535 |
-109.9938846 |
-110.0433249 |
-109.984845 |
-110.0433645 |
-110.0619463 |
-109.1609674 |
-110.0040554 |
-110.0011832 |
-110.1223086 |
-110.0197445 |
-109.957236 |
-109.9902482 |
-110.1405656 |
-110.093812 |
-110.0410925 |
-110.0489393 |
-110.0200394 |
-109.9358492 |
-109.9258118 |
-110.0764003 |
-110.0562392 |
-110.0588288 |
-110.0792919 |
-110.0886663 |
-110.0114166 |
-109.4436302 |
-109.8055343 |
-109.8084592 |
-109.819004 |
-109.8256198 |
-109.8436655 |
|
| HCO-TS |
-113.81129 |
-113.8578171 |
-113.8191495 |
-113.8082569 |
-113.8093167 |
-113.7983969 |
-113.8405509 |
-113.7924634 |
-113.842367 |
-113.8567588 |
-112.9472695 |
-113.8066913 |
-113.8037994 |
-113.9221165 |
-113.8193458 |
-113.763148 |
-113.7951729 |
-113.9378202 |
-113.8981674 |
-113.8401968 |
-113.8443602 |
-113.8172978 |
-113.7287604 |
-113.7233191 |
-113.8743888 |
-113.8552697 |
-113.8580966 |
-113.8764999 |
-113.8894536 |
-113.8133312 |
-113.2622783 |
-113.6196487 |
-113.6168056 |
-113.627111 |
-113.6278884 |
-113.6440526 |
|
| HC2H4-TS |
-79.058737 |
-79.1233127 |
-79.0838092 |
-79.0824939 |
-79.0810989 |
-79.0563183 |
-79.066728 |
-79.0593158 |
-79.0716046 |
-79.1143348 |
-78.3343609 |
-79.0552592 |
-79.0926465 |
-79.191602 |
-79.0943319 |
-79.0273349 |
-79.0536625 |
-79.1955613 |
-79.1877854 |
-79.0678299 |
-79.0996812 |
-79.0862295 |
-78.9968961 |
-79.0088562 |
-79.1364057 |
-79.1117573 |
-79.1275699 |
-79.1233864 |
-79.1493296 |
-79.0757596 |
-78.5553365 |
-78.8749534 |
-78.9009753 |
-78.9054828 |
-78.9116874 |
-78.9261381 |
|
| CH3C2H4-TS |
-118.37428 |
-118.4692215 |
-118.4155224 |
-118.4132582 |
-118.4112005 |
-118.3715522 |
-118.3847792 |
-118.3769903 |
-118.3921141 |
-118.4569142 |
-117.2953936 |
-118.3698854 |
-118.4259926 |
-118.5710757 |
-118.427494 |
-118.3318159 |
-118.3682097 |
-118.5763255 |
-118.5668115 |
-118.3874501 |
-118.434349 |
-118.4145011 |
-118.2815381 |
-118.3002881 |
-118.4872965 |
-118.4554255 |
-118.4745938 |
-118.4723464 |
-118.5173955 |
-118.3992178 |
-117.6194469 |
-118.099692 |
-118.1416472 |
-118.1480808 |
-118.1549513 |
-118.1756034 |
|
| HCN-TS |
-93.3422007 |
-93.3833832 |
-93.3533119 |
-93.3443239 |
-93.3433952 |
-93.3315996 |
-93.3660402 |
-93.3226281 |
-93.3637689 |
-93.3831514 |
-92.5716721 |
-93.337922 |
-93.3375929 |
-93.4434915 |
-93.3503289 |
-93.2964043 |
-93.328529 |
-93.4562636 |
-93.4238669 |
-93.3613343 |
-93.3706841 |
-93.3513277 |
-93.2689708 |
-93.2657389 |
-93.3958118 |
-93.381532 |
-93.3822745 |
-93.3992698 |
-93.4185734 |
-93.3421524 |
-92.8299053 |
-93.1642482 |
-93.1690919 |
-93.175399 |
-93.176674 |
-93.1939322 |
|
| ClF2TS |
-659.7055641 |
-659.7227764 |
-659.6031496 |
-659.6696737 |
-659.5893956 |
-659.6797646 |
-659.7890095 |
-659.6166095 |
-659.7364321 |
-659.7772326 |
-656.9622558 |
-659.705031 |
-659.6326389 |
-659.9226097 |
-659.6661978 |
-659.5378814 |
-659.6804294 |
-659.9728337 |
-659.8684786 |
-659.7451433 |
-659.7388346 |
-659.6435701 |
-659.361988 |
-659.3212881 |
-659.7595072 |
-659.7560851 |
-659.7166307 |
-659.8123617 |
-659.9424936 |
-659.6175799 |
-658.0853371 |
-658.8497513 |
-658.8492718 |
-658.8643095 |
-658.855808 |
-658.8997947 |
|
| CH3FClTS |
-599.8607307 |
-599.8862198 |
-599.7737196 |
-599.8491178 |
-599.7694445 |
-599.8449096 |
-599.8984863 |
-599.7855446 |
-599.8489822 |
-599.9178212 |
-597.3508467 |
-599.8615615 |
-599.8237214 |
-600.0783519 |
-599.8441605 |
-599.7111019 |
-599.8462701 |
-600.10028 |
-600.0461254 |
-599.8560573 |
-599.8786961 |
-599.8167696 |
-599.5319142 |
-599.5581739 |
-599.9108318 |
-599.9104682 |
-599.8841774 |
-599.9453869 |
-600.0844596 |
-599.7839994 |
|
-598.4433952 |
-599.0353047 |
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