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 | C3H7NO | 79050 | Propanamide | 0.0 | |
b | C3H7NO | 68122 | dimethylformamide | 67.3 |
semi-empirical | AM1 | 0.0 a |
---|---|---|
PM3 | 0.0 a 46.4 b |
|
PM6 | 311.2 b |
|
MNDOd | 0.0 a | |
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | 0.0 a 641.0 b |
|
G3B3 | 0.0 a 62.0 b |
|
G3MP2 | 0.0 a 638.7 b |
|
G4 | 0.0 a 68.5 b |
|
CBS-Q | 0.0 a 349.0 b |
|
molecular mechanics | MM3 | 0.0 a |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 342.2 b |
0.0 a 61.8 b |
0.0 a 61.8 b |
0.0 a 79.8 b |
0.0 a | 0.0 a 67.9 b |
0.0 a 70.1 b |
0.0 a 59.9 b |
0.0 a 68.6 b |
0.0 a 64.3 b |
0.0 a | 0.0 a 69.2 b |
0.0 a 65.8 b |
0.0 a 68.4 b |
NC |
0.0 a 73.9 b |
0.0 a 69.3 b |
NC |
0.0 a |
density functional | LSDA | NC |
||||||||||||||||||
BLYP | 0.0 a 279.2 b |
0.0 a 37.6 b |
0.0 a 37.6 b |
0.0 a 49.0 b |
0.0 a | 0.0 a 42.0 b |
0.0 a 51.1 b |
0.0 a 43.3 b |
0.0 a 50.8 b |
0.0 a 38.6 b |
0.0 a 44.5 b |
b |
0.0 a | |||||||
B1B95 | 0.0 a 13.5 b |
0.0 a 50.2 b |
0.0 a 50.2 b |
0.0 a 61.8 b |
0.0 a 33.5 b |
0.0 a 53.0 b |
0.0 a 59.0 b |
0.0 a 50.1 b |
0.0 a 58.3 b |
0.0 a 50.0 b |
0.0 a 53.6 b |
0.0 a 49.0 b |
0.0 a 54.0 b |
NC |
0.0 a | |||||
B3LYP | 0.0 a 296.3 b |
0.0 a 45.9 b |
NC |
0.0 a 58.1 b |
0.0 a 38.4 b |
0.0 a 49.7 b |
b |
0.0 a 48.6 b |
0.0 a 56.6 b |
0.0 a 46.2 b |
0.0 a | 0.0 a 58.2 b |
0.0 a 51.4 b |
b |
NC |
0.0 a 60.9 b |
0.0 a 58.4 b |
|||
B3LYPultrafine | 0.0 a 38.4 b |
0.0 a 58.4 b |
||||||||||||||||||
B3PW91 | 0.0 a 15.1 b |
NC |
NC |
0.0 a 62.9 b |
0.0 a 43.1 b |
0.0 a 54.4 b |
0.0 a 60.0 b |
0.0 a 51.4 b |
0.0 a 59.6 b |
0.0 a 51.3 b |
0.0 a 54.5 b |
0.0 a 59.5 b |
0.0 a | 0.0 a | ||||||
mPW1PW91 | 0.0 a 306.7 b |
NC |
NC |
0.0 a 64.8 b |
0.0 a 39.7 b |
0.0 a 51.3 b |
0.0 a 57.1 b |
0.0 a 47.7 b |
0.0 a 60.6 b |
0.0 a 52.9 b |
0.0 a 50.8 b |
0.0 a 60.8 b |
0.0 a | 0.0 a | ||||||
M06-2X | 0.0 a 322.3 b |
b |
||||||||||||||||||
PBEPBE | 0.0 a 7.0 b |
0.0 a 44.0 b |
0.0 a 44.0 b |
0.0 a 54.5 b |
0.0 a 36.0 b |
0.0 a 47.3 b |
0.0 a 55.4 b |
0.0 a 46.5 b |
0.0 a 54.4 b |
0.0 a 44.2 b |
0.0 a 48.1 b |
0.0 a 54.5 b |
0.0 a | 0.0 a | ||||||
PBEPBEultrafine | 0.0 a | |||||||||||||||||||
PBE1PBE | 0.0 a 44.6 b |
|||||||||||||||||||
HSEh1PBE | 0.0 a 53.7 b |
0.0 a 43.9 b |
0.0 a 61.4 b |
b |
||||||||||||||||
TPSSh | 0.0 a | 0.0 a | 0.0 a 37.1 b |
|||||||||||||||||
wB97X-D | 0.0 a 318.5 b |
0.0 a 333.2 b |
0.0 a | b |
0.0 a 333.2 b |
0.0 a | 0.0 a | |||||||||||||
B97D3 | b |
b |
b |
b |
b |
0.0 a 316.2 b |
b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
Moller Plesset perturbation | MP2 | 0.0 a 310.8 b |
0.0 a 51.7 b |
0.0 a 51.7 b |
0.0 a 67.7 b |
0.0 a 47.8 b |
0.0 a 55.7 b |
b |
0.0 a 58.2 b |
0.0 a 64.1 b |
b |
0.0 a | 0.0 a 57.9 b |
0.0 a 61.4 b |
NC |
NC |
0.0 a | |||
MP2=FULL | NC |
NC |
NC |
NC |
0.0 a 47.5 b |
0.0 a 55.5 b |
0.0 a 60.5 b |
0.0 a 58.6 b |
0.0 a 64.4 b |
NC |
NC |
NC |
NC |
|||||||
MP3 | 0.0 a 55.2 b |
|||||||||||||||||||
MP3=FULL | 0.0 a | |||||||||||||||||||
MP4 | NC |
NC |
NC |
|||||||||||||||||
B2PLYP | 0.0 a 41.6 b |
0.0 a 58.0 b |
||||||||||||||||||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 53.8 b |
NC |
||||||||||||||
CISD | NC |
NC |
NC |
0.0 a 53.1 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
Quadratic configuration interaction | QCISD | 0.0 a 41.8 b |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
0.0 a 56.0 b |
0.0 a 80.9 b |
0.0 a 59.2 b |
NC |
0.0 a 83.9 b |
0.0 a 355.4 b |
||
density functional | B1B95 | 0.0 a | 0.0 a | |||||||
B3LYP | 0.0 a 58.8 b |
0.0 a 42.2 b |
0.0 a 60.2 b |
0.0 a 45.2 b |
0.0 a 62.5 b |
0.0 a 62.4 b |
0.0 a 325.9 b |
|||
PBEPBE | 0.0 a 316.2 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 65.6 b |
0.0 a 52.3 b |
0.0 a 65.6 b |
0.0 a 53.3 b |
0.0 a 66.1 b |
0.0 a 66.3 b |
0.0 a 334.1 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a | 0.0 a | 0.0 a | ||
MP2FC// B3LYP/6-31G* | 0.0 a | |||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a | 0.0 a | |||
MP4// HF/6-31G* | 0.0 a | |||||
MP4// MP2/6-31G* | 0.0 a | |||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a | ||||
CCSD(T)// HF/6-31G* | 0.0 a | |||||
CCSD// MP2FC/6-31G* | 0.0 a | |||||
CCSD(T)// MP2FC/6-31G* | 0.0 a |