Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C12H10 | 92524 | biphenyl | ||
b | C12H10 | 257249 | Heptalene |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 314.2 b |
0.0 a 284.2 b |
0.0 a 284.2 b |
0.0 a 286.6 b |
0.0 a 268.5 b |
0.0 a 268.8 b |
0.0 a 265.5 b |
0.0 a 262.3 b |
0.0 a 263.0 b |
0.0 a 264.4 b |
0.0 a 263.4 b |
0.0 a 265.1 b |
0.0 a 262.0 b |
||
density functional | BLYP | 0.0 a 260.8 b |
0.0 a 233.9 b |
0.0 a 233.9 b |
0.0 a 230.2 b |
0.0 a 226.3 b |
0.0 a 226.1 b |
0.0 a 223.2 b |
0.0 a 222.7 b |
0.0 a 223.4 b |
0.0 a 222.9 b |
0.0 a 224.9 b |
0.0 a 223.5 b |
|||
B3LYP | 0.0 a 252.0 b |
0.0 a 250.8 b |
0.0 a 245.5 b |
0.0 a 245.5 b |
0.0 a 241.8 b |
0.0 a 240.8 b |
0.0 a 241.5 b |
0.0 a 242.4 b |
0.0 a 242.0 b |
0.0 a 243.5 b |
0.0 a 241.8 b |
|||||
B3PW91 | 0.0 a 292.6 b |
0.0 a 256.0 b |
0.0 a 256.0 b |
0.0 a 255.9 b |
0.0 a 250.3 b |
0.0 a 250.2 b |
0.0 a 246.8 b |
0.0 a 245.5 b |
0.0 a 246.2 b |
0.0 a 248.0 b |
0.0 a 247.7 b |
0.0 a 247.4 b |
||||
mPW1PW91 | 0.0 a 297.6 b |
0.0 a 259.4 b |
0.0 a 259.4 b |
0.0 a 260.0 b |
0.0 a 254.0 b |
0.0 a 253.9 b |
0.0 a 250.2 b |
0.0 a 249.0 b |
0.0 a 249.7 b |
0.0 a 251.9 b |
0.0 a 251.3 b |
0.0 a 251.1 b |
||||
M06-2X | 0.0 a 259.9 b |
0.0 a 257.9 b |
||||||||||||||
PBEPBE | 0.0 a 271.9 b |
0.0 a 238.3 b |
0.0 a 238.3 b |
0.0 a 235.7 b |
0.0 a 231.3 b |
0.0 a 231.2 b |
0.0 a 227.9 b |
0.0 a 227.6 b |
0.0 a 228.3 b |
0.0 a 229.2 b |
0.0 a 229.4 b |
0.0 a 229.3 b |
||||
PBE1PBE | 0.0 a 253.8 b |
|||||||||||||||
HSEh1PBE | 0.0 a 257.3 b |
0.0 a 251.8 b |
0.0 a 248.5 b |
|||||||||||||
TPSSh | 0.0 a 244.6 b |
|||||||||||||||
wB97X-D | 0.0 a 262.2 b |
0.0 a 257.3 b |
0.0 a 252.8 b |
0.0 a 251.7 b |
0.0 a 252.4 b |
0.0 a 252.8 b |
0.0 a 252.6 b |
0.0 a 251.6 b |
||||||||
B97D3 | 0.0 a 233.1 b |
0.0 a 226.1 b |
0.0 a 222.8 b |
0.0 a 222.9 b |
0.0 a 222.1 b |
0.0 a 223.8 b |
0.0 a 223.0 b |
|||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 285.2 b |
0.0 a 251.2 b |
0.0 a 251.2 b |
0.0 a 252.9 b |
0.0 a 269.4 b |
0.0 a 269.0 b |
0.0 a 259.9 b |
0.0 a 263.0 b |
0.0 a 262.2 b |
0.0 a 267.5 b |
0.0 a 265.1 b |
||||
MP2=FULL | 0.0 a 285.4 b |
0.0 a 251.2 b |
0.0 a 251.2 b |
0.0 a 252.8 b |
0.0 a 269.9 b |
0.0 a 269.5 b |
0.0 a 260.4 b |
0.0 a 263.4 b |
0.0 a 262.7 b |
0.0 a 265.3 b |
||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 239.8 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 245.5 b |
||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 286.6 b |
0.0 a 269.1 b |
0.0 a 279.7 b |
0.0 a 260.8 b |
0.0 a 283.3 b |
0.0 a 283.3 b |
0.0 a 261.6 b |
||
density functional | B3LYP | 0.0 a 250.7 b |
0.0 a 244.6 b |
0.0 a 246.9 b |
0.0 a 240.7 b |
0.0 a 248.3 b |
0.0 a 248.1 b |
0.0 a 241.6 b |
||
PBEPBE | 0.0 a 229.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 250.3 b |
0.0 a 262.6 b |
0.0 a 244.3 b |
0.0 a 244.0 b |