![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C12H8 | 208968 | Acenaphthylene | ![]() |
|
b | C12H8 | 259790 | biphenylene | ![]() |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 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 152.3 b |
||||||||||
density functional | BLYP | 0.0 a 138.9 b |
||||||||||
B3LYP | 0.0 a 144.0 b |
|||||||||||
M06-2X | 0.0 a 163.8 b |
|||||||||||
TPSSh | 0.0 a 139.0 b |
0.0 a 139.4 b |
0.0 a 139.6 b |
|||||||||
wB97X-D | 0.0 a 160.3 b |
0.0 a 144.0 b |
0.0 a 144.6 b |
0.0 a 144.0 b |
0.0 a 145.0 b |
0.0 a 124.1 b |
0.0 a 143.6 b |
0.0 a 144.2 b |
||||
B97D3 | 0.0 a 164.3 b |
0.0 a 150.9 b |
0.0 a 151.0 b |
0.0 a 151.1 b |
0.0 a 151.3 b |
0.0 a 151.7 b |
0.0 a 150.4 b |
0.0 a 151.0 b |
||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 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 157.3 b |
||||||||||
MP3=FULL | 0.0 a 154.6 b |
|||||||||||
B2PLYP | 0.0 a 151.1 b |
|||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 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 153.4 b |
||||||||
density functional | B3LYP | 0.0 a 144.6 b |
||||||||
PBEPBE | 0.0 a 141.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 159.6 b |