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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 | 0.0 | ![]() |
b | C12H8 | 259790 | biphenylene | 154.0 | ![]() |
semi-empirical | PM3 | 0.0 a |
---|---|---|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | NC |
|
G3B3 | NC |
|
G4 | NC |
|
CBS-Q | NC |
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-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
0.0 a 153.4 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
BLYP | NC |
NC |
NC |
NC |
0.0 a 140.0 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 145.2 b |
NC |
NC |
NC |
NC |
NC |
||
B3LYPultrafine | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
B3PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
mPW1PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
M06-2X | NC |
NC |
0.0 a 165.0 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
PBEPBEultrafine | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
PBE1PBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
HSEh1PBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
TPSSh | NC |
NC |
NC |
0.0 a 140.1 b |
NC |
0.0 a 140.5 b |
NC |
0.0 a | NC |
NC |
0.0 a 140.7 b |
NC |
|||||
wB97X-D | NC |
NC |
0.0 a 161.5 b |
NC |
0.0 a 145.1 b |
NC |
0.0 a 145.8 b |
NC |
0.0 a 145.3 b |
NC |
0.0 a 146.2 b |
0.0 a 125.2 b |
0.0 a 144.8 b |
NC |
0.0 a 145.3 b |
||
B97D3 | 0.0 a 165.5 b |
0.0 a 152.1 b |
0.0 a 152.2 b |
0.0 a 152.3 b |
0.0 a 152.5 b |
0.0 a 153.0 b |
0.0 a 151.6 b |
0.0 a 152.2 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-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |
NC |
||||||||||
MP2=FULL | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
MP3 | NC |
||||||||||||||||
MP3=FULL | 0.0 a 156.6 b |
NC |
|||||||||||||||
MP4 | NC |
||||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 152.2 b |
NC |
NC |
||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | NC |
NC |
NC |
NC |
||||||||||||
CISD | NC |
NC |
NC |
NC |
|||||||||||||
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-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
NC |
NC |
NC |
||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
|||||||||||||
CCSD | NC |
||||||||||||||||
CCSD=FULL | NC |
NC |
|||||||||||||||
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-pVDZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 154.5 b |
||
density functional | B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 145.8 b |
||
PBEPBE | 0.0 a 142.3 b |
|||||||||
wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
||||
Moller Plesset perturbation | MP2 | NC |
NC |
0.0 a 160.9 b |