| 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 |
-215.56 | |||||||