![]() |
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 | CH3CO | 3170692 | Acetyl radical | 0.0 | ![]() |
b | CH2CHO | 4400015 | Vinyloxy radical | ![]() |
composite | G2 | 0.0 a 25.6 b |
---|---|---|
CBS-Q | 0.0 a 24.7 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -36.7 b |
0.0 a -36.7 b |
0.0 a -46.3 b |
0.0 a -10.2 b |
0.0 a -10.7 b |
0.0 a -9.7 b |
0.0 a -7.9 b |
0.0 a 19.3 b |
0.0 a -5.1 b |
||||||||
ROHF | 0.0 a 15.3 b |
0.0 a 15.3 b |
0.0 a 1.7 b |
0.0 a 13.9 b |
0.0 a 13.3 b |
0.0 a 27.3 b |
0.0 a 16.4 b |
0.0 a 15.1 b |
0.0 a 15.0 b |
|||||||||
density functional | LSDA | 0.0 a 28.1 b |
0.0 a 28.1 b |
0.0 a 14.9 b |
0.0 a 28.6 b |
0.0 a 28.6 b |
0.0 a 29.8 b |
0.0 a 34.4 b |
0.0 a 33.4 b |
0.0 a 31.6 b |
0.0 a 31.7 b |
0.0 a 32.2 b |
0.0 a 30.1 b |
|||||
BLYP | 0.0 a 22.0 b |
0.0 a 27.1 b |
||||||||||||||||
B1B95 | 0.0 a 53.6 b |
0.0 a 23.1 b |
0.0 a 23.1 b |
0.0 a 9.8 b |
0.0 a 19.4 b |
0.0 a 37.3 b |
0.0 a 26.3 b |
0.0 a 41.8 b |
0.0 a 29.8 b |
0.0 a 29.1 b |
0.0 a 29.0 b |
0.0 a 20.9 b |
0.0 a 19.8 b |
|||||
B3LYP | 0.0 a 48.4 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 4.5 b |
0.0 a 20.0 b |
0.0 a 19.8 b |
0.0 a 19.9 b |
0.0 a 25.1 b |
0.0 a 24.2 b |
0.0 a 22.9 b |
0.0 a 21.1 b |
0.0 a 22.8 b |
0.0 a 22.5 b |
0.0 a 20.7 b |
0.0 a 22.2 b |
|||
B3LYPultrafine | 0.0 a 20.0 b |
0.0 a 22.1 b |
||||||||||||||||
B3PW91 | 0.0 a 46.9 b |
0.0 a 18.9 b |
0.0 a 18.9 b |
0.0 a 5.2 b |
0.0 a 20.7 b |
0.0 a 20.6 b |
0.0 a 20.7 b |
0.0 a 24.9 b |
0.0 a 24.1 b |
0.0 a 23.3 b |
0.0 a 23.1 b |
0.0 a 23.0 b |
||||||
mPW1PW91 | 0.0 a 43.0 b |
0.0 a 13.7 b |
0.0 a 17.0 b |
0.0 a 3.4 b |
0.0 a 16.6 b |
0.0 a 16.4 b |
0.0 a 16.8 b |
0.0 a 20.7 b |
0.0 a 23.0 b |
0.0 a 22.3 b |
0.0 a 18.8 b |
0.0 a 19.1 b |
0.0 a 20.5 b |
|||||
M06-2X | 0.0 a 22.5 b |
|||||||||||||||||
PBEPBE | 0.0 a 24.3 b |
0.0 a 23.9 b |
0.0 a 23.8 b |
0.0 a 24.7 b |
0.0 a 28.9 b |
0.0 a 28.1 b |
0.0 a 26.4 b |
0.0 a 26.6 b |
0.0 a 26.6 b |
|||||||||
PBE1PBE | 0.0 a 20.5 b |
|||||||||||||||||
TPSSh | 0.0 a 19.8 b |
0.0 a 19.3 b |
0.0 a 22.2 b |
0.0 a 21.2 b |
||||||||||||||
wB97X-D | 0.0 a 21.6 b |
0.0 a 27.2 b |
0.0 a 26.0 b |
|||||||||||||||
B97D3 | 0.0 a 20.0 b |
0.0 a 19.5 b |
0.0 a 19.5 b |
0.0 a 23.9 b |
0.0 a 21.7 b |
0.0 a 20.6 b |
0.0 a 21.4 b |
0.0 a 21.0 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 62.5 b |
0.0 a 66.2 b |
|||||||||||||||
MP3 | 0.0 a 35.7 b |
|||||||||||||||||
MP3=FULL | 0.0 a 35.5 b |
0.0 a 33.9 b |
||||||||||||||||
B2PLYP | 0.0 a 31.1 b |
|||||||||||||||||
Configuration interaction | CID | 0.0 a 24.8 b |
0.0 a 24.8 b |
0.0 a 12.4 b |
0.0 a 27.9 b |
0.0 a 31.8 b |
||||||||||||
CISD | 0.0 a 18.2 b |
0.0 a 18.2 b |
0.0 a 5.1 b |
0.0 a 24.3 b |
0.0 a 29.2 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 21.1 b |
0.0 a 21.1 b |
0.0 a 8.4 b |
0.0 a 24.3 b |
0.0 a 23.7 b |
0.0 a 23.2 b |
0.0 a 30.2 b |
0.0 a 28.0 b |
|||||||||
QCISD(T) | 0.0 a 25.4 b |
0.0 a 30.6 b |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a 35.8 b |
0.0 a 35.8 b |
0.0 a 23.5 b |
0.0 a 37.0 b |
0.0 a 36.4 b |
0.0 a 35.5 b |
0.0 a 41.1 b |
0.0 a 39.8 b |
|||||||||
CCSD | 0.0 a 21.0 b |
0.0 a 25.5 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-pVDZ | aug-cc-pVTZ | daug-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 -43.5 b |
0.0 a -7.1 b |
0.0 a -45.0 b |
0.0 a 9.5 b |
0.0 a -5.1 b |
||||
density functional | B3LYP | 0.0 a 7.6 b |
0.0 a 22.0 b |
0.0 a 3.1 b |
0.0 a 19.4 b |
0.0 a 4.7 b |
0.0 a 4.8 b |
0.0 a 22.6 b |
||
PBEPBE | 0.0 a 26.6 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 61.8 b |