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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 | CH3CH2OH | 64175 | Ethanol | 0.0 | ![]() |
b | CH3OCH3 | 115106 | Dimethyl ether | 50.7 | ![]() |
semi-empirical | MNDOd | 0.0 a 49.3 b |
---|---|---|
composite | G1 | 0.0 a -179.9 b |
G2MP2 | 0.0 a -179.0 b |
|
G2 | 0.0 a -178.8 b |
|
G3 | 0.0 a -176.0 b |
|
G3B3 | 0.0 a 49.4 b |
|
G3MP2 | 0.0 a -175.1 b |
|
G4 | 0.0 a 48.6 b |
|
CBS-Q | 0.0 a 48.5 b |
|
molecular mechanics | MM3 | 0.0 a 51.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -3.4 b |
0.0 a 25.6 b |
0.0 a 25.6 b |
0.0 a 48.6 b |
b |
0.0 a 41.8 b |
0.0 a 45.6 b |
0.0 a 29.9 b |
0.0 a 44.2 b |
0.0 a 39.3 b |
0.0 a 41.8 b |
0.0 a 43.9 b |
0.0 a 42.2 b |
0.0 a 42.6 b |
0.0 a 43.4 b |
0.0 a 49.8 b |
0.0 a 43.5 b |
0.0 a 43.8 b |
0.0 a 42.6 b |
0.0 a 46.4 b |
0.0 a 49.7 b |
0.0 a 43.5 b |
density functional | BLYP | 0.0 a -22.5 b |
0.0 a 9.5 b |
0.0 a 9.5 b |
0.0 a 27.5 b |
0.0 a 18.2 b |
0.0 a 28.9 b |
0.0 a 39.8 b |
0.0 a 24.4 b |
0.0 a 37.3 b |
0.0 a 27.4 b |
0.0 a 40.4 b |
0.0 a 41.3 b |
0.0 a 30.3 b |
0.0 a 38.1 b |
0.0 a 45.9 b |
0.0 a 41.8 b |
0.0 a 38.1 b |
0.0 a 45.6 b |
0.0 a 41.8 b |
|||
B1B95 | 0.0 a -11.3 b |
0.0 a 21.7 b |
0.0 a 21.7 b |
0.0 a 41.2 b |
0.0 a 27.4 b |
0.0 a 27.4 b |
0.0 a 46.5 b |
0.0 a 30.6 b |
0.0 a 44.7 b |
0.0 a 37.4 b |
0.0 a 45.1 b |
0.0 a 46.8 b |
0.0 a 39.8 b |
0.0 a 44.4 b |
0.0 a 51.6 b |
0.0 a 46.6 b |
0.0 a 44.5 b |
b |
0.0 a 46.5 b |
||||
B3LYP | 0.0 a -16.4 b |
0.0 a 16.1 b |
0.0 a 16.1 b |
0.0 a 35.0 b |
0.0 a 23.0 b |
0.0 a 34.1 b |
0.0 a 43.2 b |
0.0 a 27.8 b |
0.0 a 41.3 b |
0.0 a 32.4 b |
0.0 a 42.7 b |
0.0 a 44.1 b |
0.0 a 35.4 b |
0.0 a 41.5 b |
0.0 a 43.7 b |
0.0 a 48.8 b |
0.0 a 44.3 b |
0.0 a 44.6 b |
0.0 a 41.4 b |
0.0 a 45.9 b |
0.0 a 48.5 b |
0.0 a 44.2 b |
|
B3LYPultrafine | 0.0 a 16.1 b |
0.0 a 23.0 b |
0.0 a 34.1 b |
0.0 a 43.2 b |
0.0 a 27.8 b |
0.0 a 32.4 b |
0.0 a 42.7 b |
0.0 a 44.1 b |
0.0 a 35.4 b |
0.0 a 41.5 b |
0.0 a 48.8 b |
0.0 a 44.3 b |
0.0 a 48.5 b |
0.0 a 44.2 b |
|||||||||
B3PW91 | 0.0 a -11.6 b |
0.0 a 23.5 b |
0.0 a 23.5 b |
0.0 a 41.0 b |
0.0 a 28.3 b |
0.0 a 39.7 b |
0.0 a 47.3 b |
0.0 a 31.8 b |
0.0 a 45.9 b |
0.0 a 38.1 b |
0.0 a 46.0 b |
0.0 a 48.1 b |
0.0 a 40.2 b |
0.0 a 45.6 b |
0.0 a 51.8 b |
0.0 a 47.9 b |
0.0 a 45.6 b |
0.0 a 51.5 b |
0.0 a 47.8 b |
||||
mPW1PW91 | 0.0 a -10.1 b |
0.0 a 24.9 b |
0.0 a 24.8 b |
0.0 a 42.7 b |
0.0 a 29.3 b |
0.0 a 40.9 b |
0.0 a 48.3 b |
0.0 a 32.3 b |
0.0 a 46.5 b |
0.0 a 39.2 b |
0.0 a 46.7 b |
0.0 a 48.9 b |
0.0 a 41.1 b |
0.0 a 46.3 b |
0.0 a 52.6 b |
0.0 a 48.6 b |
0.0 a 46.3 b |
0.0 a 52.3 b |
0.0 a 48.6 b |
||||
M06-2X | 0.0 a -14.6 b |
0.0 a 19.0 b |
0.0 a 19.0 b |
0.0 a 40.5 b |
0.0 a 25.4 b |
0.0 a 36.6 b |
0.0 a 43.8 b |
0.0 a 28.6 b |
0.0 a 42.4 b |
0.0 a 35.3 b |
0.0 a 42.0 b |
0.0 a 44.7 b |
0.0 a 38.4 b |
0.0 a 42.5 b |
0.0 a 49.8 b |
0.0 a 44.5 b |
0.0 a 49.5 b |
0.0 a 44.4 b |
|||||
PBEPBE | 0.0 a -17.2 b |
0.0 a 17.3 b |
0.0 a 17.3 b |
0.0 a 35.1 b |
0.0 a 24.6 b |
0.0 a 35.8 b |
0.0 a 45.7 b |
0.0 a 29.3 b |
0.0 a 43.0 b |
0.0 a 34.3 b |
0.0 a 45.3 b |
0.0 a 46.8 b |
0.0 a 36.3 b |
0.0 a 43.7 b |
0.0 a 50.5 b |
0.0 a 47.1 b |
0.0 a 43.6 b |
0.0 a 47.8 b |
0.0 a 50.2 b |
0.0 a 47.0 b |
|||
PBEPBEultrafine | 0.0 a 17.3 b |
0.0 a 24.6 b |
0.0 a 35.8 b |
0.0 a 45.7 b |
0.0 a 29.3 b |
0.0 a 34.3 b |
0.0 a 45.3 b |
0.0 a 46.8 b |
0.0 a 36.3 b |
0.0 a 43.7 b |
0.0 a 50.5 b |
0.0 a 47.1 b |
0.0 a 50.2 b |
0.0 a 47.0 b |
|||||||||
PBE1PBE | 0.0 a -10.3 b |
0.0 a 24.6 b |
0.0 a 24.6 b |
0.0 a 43.3 b |
0.0 a 29.7 b |
0.0 a 29.7 b |
0.0 a 49.0 b |
0.0 a 32.6 b |
0.0 a 47.0 b |
0.0 a 39.6 b |
0.0 a 47.4 b |
0.0 a 49.5 b |
0.0 a 41.7 b |
0.0 a 46.9 b |
0.0 a 53.2 b |
0.0 a 49.3 b |
0.0 a 53.0 b |
0.0 a 49.3 b |
|||||
HSEh1PBE | 0.0 a -10.7 b |
0.0 a 24.2 b |
0.0 a 24.2 b |
0.0 a 42.8 b |
0.0 a 29.2 b |
0.0 a 40.8 b |
0.0 a 48.5 b |
0.0 a 32.5 b |
0.0 a 46.7 b |
0.0 a 39.1 b |
0.0 a 47.1 b |
0.0 a 49.2 b |
0.0 a 41.3 b |
0.0 a 46.5 b |
0.0 a 53.0 b |
0.0 a 48.8 b |
0.0 a 52.8 b |
0.0 a 48.8 b |
|||||
TPSSh | 0.0 a -20.1 b |
0.0 a 13.0 b |
0.0 a 13.0 b |
0.0 a 30.2 b |
0.0 a 17.7 b |
0.0 a 28.5 b |
0.0 a 36.2 b |
0.0 a 21.4 b |
0.0 a 34.6 b |
0.0 a 26.6 b |
0.0 a 34.8 b |
0.0 a 37.2 b |
0.0 a 28.8 b |
0.0 a 34.1 b |
0.0 a 36.0 b |
0.0 a 40.2 b |
0.0 a 36.6 b |
0.0 a 36.9 b |
0.0 a 40.0 b |
0.0 a 36.6 b |
|||
wB97X-D | 0.0 a -9.8 b |
0.0 a 26.5 b |
0.0 a 26.5 b |
0.0 a 43.4 b |
0.0 a 29.5 b |
0.0 a 40.7 b |
0.0 a 48.2 b |
0.0 a 32.4 b |
0.0 a 46.2 b |
0.0 a 39.3 b |
0.0 a 46.8 b |
0.0 a 48.2 b |
0.0 a 41.1 b |
0.0 a 45.6 b |
0.0 a 47.9 b |
0.0 a 52.8 b |
0.0 a 47.8 b |
0.0 a 48.6 b |
0.0 a 52.6 b |
0.0 a 47.8 b |
|||
B97D3 | 0.0 a -15.5 b |
0.0 a 17.5 b |
0.0 a 17.5 b |
0.0 a 33.7 b |
0.0 a 23.3 b |
0.0 a 34.4 b |
0.0 a 43.2 b |
0.0 a 27.5 b |
0.0 a 41.2 b |
0.0 a 33.0 b |
0.0 a 42.6 b |
0.0 a 44.4 b |
0.0 a 35.0 b |
0.0 a 41.1 b |
0.0 a 43.6 b |
0.0 a 47.9 b |
0.0 a 44.2 b |
0.0 a 44.7 b |
0.0 a 47.6 b |
0.0 a 44.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -8.3 b |
0.0 a 23.8 b |
0.0 a 23.8 b |
0.0 a 47.7 b |
0.0 a 35.8 b |
0.0 a 45.0 b |
0.0 a 51.4 b |
0.0 a 37.0 b |
0.0 a 53.6 b |
0.0 a 44.6 b |
0.0 a 51.0 b |
0.0 a 50.9 b |
0.0 a 48.0 b |
b |
0.0 a 53.8 b |
0.0 a 57.6 b |
0.0 a 53.7 b |
0.0 a | 0.0 a 51.5 b |
0.0 a 54.5 b |
0.0 a 57.6 b |
0.0 a 53.6 b |
MP2=FULL | 0.0 a -8.2 b |
0.0 a 23.8 b |
0.0 a 23.8 b |
0.0 a 47.6 b |
0.0 a 35.5 b |
0.0 a 44.7 b |
0.0 a 51.0 b |
0.0 a 37.4 b |
0.0 a 54.0 b |
0.0 a 46.0 b |
0.0 a 51.2 b |
0.0 a 51.0 b |
0.0 a 47.8 b |
0.0 a 52.2 b |
0.0 a 54.3 b |
0.0 a 57.1 b |
0.0 a 55.0 b |
0.0 a 54.9 b |
0.0 a 53.9 b |
0.0 a 57.2 b |
0.0 a 54.6 b |
||
MP3 | 0.0 a 37.2 b |
0.0 a | |||||||||||||||||||||
MP3=FULL | 0.0 a 36.8 b |
0.0 a 49.8 b |
|||||||||||||||||||||
MP4 | 0.0 a | 0.0 a | 0.0 a 32.0 b |
0.0 a | |||||||||||||||||||
B2PLYP | 0.0 a -12.9 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 39.9 b |
0.0 a 27.3 b |
0.0 a 38.0 b |
0.0 a 46.2 b |
0.0 a 30.6 b |
0.0 a 45.4 b |
0.0 a 36.7 b |
0.0 a 45.4 b |
0.0 a 46.4 b |
0.0 a 39.8 b |
0.0 a 44.7 b |
0.0 a 52.0 b |
b |
0.0 a 51.8 b |
b |
|||||
B2PLYP=FULL | 0.0 a -12.9 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 39.9 b |
0.0 a 27.2 b |
0.0 a 37.9 b |
0.0 a 46.0 b |
0.0 a 30.8 b |
0.0 a 45.5 b |
0.0 a 37.1 b |
0.0 a 45.4 b |
0.0 a 46.4 b |
0.0 a 39.8 b |
0.0 a 44.9 b |
0.0 a 51.8 b |
0.0 a 47.7 b |
0.0 a 51.6 b |
0.0 a 47.6 b |
|||||
Configuration interaction | CID | 0.0 a 34.5 b |
|||||||||||||||||||||
CISD | NC |
0.0 a 33.6 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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 21.5 b |
0.0 a | 0.0 a | 0.0 a 34.0 b |
0.0 a 42.0 b |
0.0 a 47.7 b |
0.0 a 34.8 b |
0.0 a 49.0 b |
0.0 a 41.6 b |
0.0 a 43.7 b |
0.0 a 47.8 b |
0.0 a 49.6 b |
||||||||||
QCISD(T) | b |
||||||||||||||||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 36.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 45.5 b |
||||||||||||||
CCSD | 0.0 a 34.7 b |
0.0 a 42.2 b |
0.0 a 48.3 b |
0.0 a | |||||||||||||||||||
CCSD=FULL | 0.0 a 34.4 b |
0.0 a 43.7 b |
0.0 a 48.9 b |
0.0 a 51.2 b |
|||||||||||||||||||
CCSD(T) | 0.0 a 32.9 b |
0.0 a 41.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -78969.8 b |
0.0 a 28.8 b |
0.0 a 51.6 b |
0.0 a 33.2 b |
0.0 a 52.3 b |
0.0 a 52.5 b |
0.0 a 43.7 b |
||
density functional | BLYP | 0.0 a 40.9 b |
||||||||
B1B95 | 0.0 a 44.3 b |
0.0 a 30.6 b |
0.0 a 46.2 b |
|||||||
B3LYP | 0.0 a 39.5 b |
0.0 a 26.8 b |
0.0 a 40.4 b |
0.0 a 30.0 b |
0.0 a 41.9 b |
0.0 a 41.8 b |
0.0 a 43.8 b |
|||
B3LYPultrafine | 0.0 a 43.8 b |
|||||||||
B3PW91 | 0.0 a 47.5 b |
|||||||||
mPW1PW91 | 0.0 a 48.2 b |
|||||||||
M06-2X | 0.0 a 43.8 b |
|||||||||
PBEPBE | 0.0 a 46.0 b |
|||||||||
PBEPBEultrafine | 0.0 a 46.0 b |
|||||||||
PBE1PBE | 0.0 a 48.8 b |
|||||||||
HSEh1PBE | 0.0 a 48.5 b |
|||||||||
TPSSh | 0.0 a 36.1 b |
|||||||||
wB97X-D | 0.0 a 44.5 b |
0.0 a 30.0 b |
0.0 a 46.5 b |
0.0 a 34.0 b |
0.0 a 48.3 b |
0.0 a 48.2 b |
0.0 a 47.9 b |
|||
B97D3 | 0.0 a 43.6 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 50.1 b |
0.0 a 37.7 b |
0.0 a 51.1 b |
0.0 a 41.0 b |
0.0 a 51.5 b |
0.0 a 51.7 b |
0.0 a 52.6 b |
||
MP2=FULL | 0.0 a 53.4 b |
|||||||||
B2PLYP | 0.0 a 46.6 b |
|||||||||
B2PLYP=FULL | 0.0 a 46.8 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -174.0 b |
0.0 a -175.8 b |
0.0 a -173.1 b |
0.0 a -165.3 b |
0.0 a -171.0 b |
0.0 a -173.1 b |
MP2FC// B3LYP/6-31G* | 0.0 a 51.1 b |
0.0 a 48.8 b |
0.0 a 51.9 b |
0.0 a 58.8 b |
0.0 a 54.0 b |
0.0 a 51.9 b |
|
MP2FC// MP2FC/6-31G* | NC |
0.0 a 49.0 b |
0.0 a 52.0 b |
0.0 a 58.6 b |
0.0 a 52.0 b |
||
MP4// HF/6-31G* | 0.0 a -178.0 b |
0.0 a -179.6 b |
0.0 a -176.7 b |
0.0 a -176.7 b |
|||
MP4// B3LYP/6-31G* | 0.0 a 43.6 b |
0.0 a 48.0 b |
0.0 a 48.0 b |
||||
MP4// MP2/6-31G* | NC |
0.0 a 47.9 b |
0.0 a 47.9 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -177.5 b |
0.0 a -179.2 b |
0.0 a -176.0 b |
0.0 a -169.1 b |
0.0 a -176.0 b |
|
CCSD(T)// HF/6-31G* | 0.0 a -177.5 b |
0.0 a -180.0 b |
0.0 a -176.1 b |
0.0 a -169.2 b |
0.0 a -176.1 b |
||
CCSD// B3LYP/6-31G* | 0.0 a | 0.0 a 45.2 b |
0.0 a 48.8 b |
0.0 a 48.8 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a | 0.0 a 44.4 b |
0.0 a 48.6 b |
0.0 a 48.6 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 48.2 b |
0.0 a 48.2 b |
|||||
CCSD// MP2FC/6-31G* | NC |
0.0 a 45.4 b |
0.0 a 48.9 b |
0.0 a 54.6 b |
0.0 a 48.9 b |
||
CCSD(T)// MP2FC/6-31G* | NC |
0.0 a 44.4 b |
0.0 a 48.6 b |
0.0 a 54.2 b |
0.0 a 48.6 b |