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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 | 50.5 | ![]() |
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 -3.3 b |
0.0 a 25.5 b |
0.0 a 25.5 b |
0.0 a 48.2 b |
0.0 a 29.2 b |
0.0 a 41.6 b |
0.0 a 45.5 b |
0.0 a 29.7 b |
0.0 a 44.0 b |
0.0 a 39.2 b |
0.0 a 41.7 b |
0.0 a 43.8 b |
0.0 a 41.9 b |
0.0 a 42.4 b |
0.0 a 43.3 b |
0.0 a 49.6 b |
0.0 a 43.4 b |
0.0 a 43.6 b |
0.0 a 42.4 b |
0.0 a 46.3 b |
0.0 a 49.5 b |
0.0 a 43.4 b |
density functional | BLYP | 0.0 a -22.2 b |
0.0 a 9.5 b |
0.0 a 9.5 b |
0.0 a 27.3 b |
0.0 a 18.3 b |
0.0 a 29.0 b |
0.0 a 39.9 b |
0.0 a 24.4 b |
0.0 a 37.3 b |
0.0 a 27.6 b |
0.0 a 40.5 b |
0.0 a 41.3 b |
0.0 a 30.4 b |
0.0 a 38.2 b |
0.0 a 45.9 b |
0.0 a 41.9 b |
0.0 a 38.1 b |
0.0 a 45.6 b |
0.0 a 41.8 b |
|||
B1B95 | 0.0 a -11.1 b |
0.0 a 21.7 b |
0.0 a 21.7 b |
0.0 a 41.0 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 37.5 b |
0.0 a 45.1 b |
0.0 a 46.8 b |
0.0 a 39.7 b |
0.0 a 44.4 b |
0.0 a 51.5 b |
0.0 a 46.6 b |
0.0 a 44.5 b |
0.0 a 46.5 b |
|||||
B3LYP | 0.0 a -16.2 b |
0.0 a 16.0 b |
0.0 a 16.0 b |
0.0 a 34.9 b |
0.0 a 23.0 b |
0.0 a 34.2 b |
0.0 a 43.3 b |
0.0 a 27.8 b |
0.0 a 41.3 b |
0.0 a 32.5 b |
0.0 a 42.7 b |
0.0 a 44.2 b |
0.0 a 35.4 b |
0.0 a 41.5 b |
0.0 a 43.7 b |
0.0 a 48.7 b |
0.0 a 44.3 b |
0.0 a 44.6 b |
0.0 a 41.4 b |
0.0 a 46.0 b |
0.0 a 48.4 b |
0.0 a 44.3 b |
|
B3LYPultrafine | 0.0 a 16.0 b |
0.0 a 23.0 b |
0.0 a 34.2 b |
0.0 a 43.3 b |
0.0 a 27.8 b |
0.0 a 32.5 b |
0.0 a 42.7 b |
0.0 a 44.2 b |
0.0 a 35.4 b |
0.0 a 41.5 b |
0.0 a 48.7 b |
0.0 a 44.3 b |
0.0 a 48.4 b |
0.0 a 44.3 b |
|||||||||
B3PW91 | 0.0 a -11.3 b |
0.0 a 23.5 b |
0.0 a 23.5 b |
0.0 a 40.8 b |
0.0 a 28.4 b |
0.0 a 39.8 b |
0.0 a 47.3 b |
0.0 a 31.7 b |
0.0 a 45.8 b |
0.0 a 38.2 b |
0.0 a 46.1 b |
0.0 a 48.1 b |
0.0 a 40.2 b |
0.0 a 45.6 b |
0.0 a 51.7 b |
0.0 a 47.9 b |
0.0 a 45.6 b |
0.0 a 51.4 b |
0.0 a 47.9 b |
||||
mPW1PW91 | 0.0 a -9.9 b |
0.0 a 24.9 b |
0.0 a 24.9 b |
0.0 a 42.6 b |
0.0 a 29.3 b |
0.0 a 41.0 b |
0.0 a 48.3 b |
0.0 a 32.2 b |
0.0 a 46.5 b |
0.0 a 39.3 b |
0.0 a 46.8 b |
0.0 a 48.9 b |
0.0 a 41.1 b |
0.0 a 46.4 b |
0.0 a 52.5 b |
0.0 a 48.7 b |
0.0 a 46.3 b |
0.0 a 52.3 b |
0.0 a 48.7 b |
||||
M06-2X | 0.0 a -14.4 b |
0.0 a 19.0 b |
0.0 a 19.0 b |
0.0 a 40.4 b |
0.0 a 25.4 b |
0.0 a 36.5 b |
0.0 a 43.8 b |
0.0 a 28.6 b |
0.0 a 42.3 b |
0.0 a 35.3 b |
0.0 a 42.0 b |
0.0 a 44.7 b |
0.0 a 38.3 b |
0.0 a 42.5 b |
0.0 a 49.7 b |
0.0 a 44.5 b |
0.0 a 49.4 b |
0.0 a 44.5 b |
|||||
PBEPBE | 0.0 a -16.9 b |
0.0 a 17.3 b |
0.0 a 17.3 b |
0.0 a 35.1 b |
0.0 a 24.7 b |
0.0 a 35.9 b |
0.0 a 45.8 b |
0.0 a 29.3 b |
0.0 a 43.1 b |
0.0 a 34.5 b |
0.0 a 45.5 b |
0.0 a 46.9 b |
0.0 a 36.4 b |
0.0 a 43.8 b |
0.0 a 50.5 b |
0.0 a 47.2 b |
0.0 a 43.6 b |
0.0 a 48.0 b |
0.0 a 50.2 b |
0.0 a 47.2 b |
|||
PBEPBEultrafine | 0.0 a 17.3 b |
0.0 a 24.7 b |
0.0 a 35.9 b |
0.0 a 45.8 b |
0.0 a 29.3 b |
0.0 a 34.5 b |
0.0 a 45.5 b |
0.0 a 46.9 b |
0.0 a 36.4 b |
0.0 a 43.8 b |
0.0 a 50.5 b |
0.0 a 47.2 b |
0.0 a 50.2 b |
0.0 a 47.2 b |
|||||||||
PBE1PBE | 0.0 a -10.0 b |
0.0 a 24.6 b |
0.0 a 24.6 b |
0.0 a 43.2 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 39.7 b |
0.0 a 47.5 b |
0.0 a 49.5 b |
0.0 a 41.7 b |
0.0 a 47.0 b |
0.0 a 53.2 b |
0.0 a 49.4 b |
0.0 a 53.0 b |
0.0 a 49.3 b |
|||||
HSEh1PBE | 0.0 a -10.4 b |
0.0 a 24.3 b |
0.0 a 24.3 b |
0.0 a 42.6 b |
0.0 a 29.3 b |
0.0 a 40.9 b |
0.0 a 48.6 b |
0.0 a 32.4 b |
0.0 a 46.7 b |
0.0 a 39.2 b |
0.0 a 47.2 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 48.9 b |
0.0 a 52.7 b |
0.0 a 48.9 b |
|||||
TPSSh | 0.0 a -19.8 b |
0.0 a 13.0 b |
0.0 a 13.0 b |
0.0 a 30.0 b |
0.0 a 17.7 b |
0.0 a 28.5 b |
0.0 a 36.2 b |
0.0 a 21.3 b |
0.0 a 34.6 b |
0.0 a 26.7 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 36.1 b |
0.0 a 40.1 b |
0.0 a 36.6 b |
0.0 a 37.0 b |
0.0 a 39.9 b |
0.0 a 36.6 b |
|||
wB97X-D | 0.0 a -9.5 b |
0.0 a 26.5 b |
0.0 a 26.5 b |
0.0 a 43.3 b |
0.0 a 29.5 b |
0.0 a 40.8 b |
0.0 a 48.2 b |
0.0 a 32.3 b |
0.0 a 46.2 b |
0.0 a 39.4 b |
0.0 a 46.9 b |
0.0 a 48.2 b |
0.0 a 41.1 b |
0.0 a 45.7 b |
0.0 a 47.9 b |
0.0 a 52.8 b |
0.0 a 47.9 b |
0.0 a 48.7 b |
0.0 a 52.6 b |
0.0 a 47.8 b |
|||
B97D3 | 0.0 a -15.2 b |
0.0 a 17.5 b |
0.0 a 17.5 b |
0.0 a 33.6 b |
0.0 a 23.4 b |
0.0 a 34.5 b |
0.0 a 43.3 b |
0.0 a 27.5 b |
0.0 a 41.2 b |
0.0 a 33.2 b |
0.0 a 42.8 b |
0.0 a 44.5 b |
0.0 a 35.1 b |
0.0 a 41.2 b |
0.0 a 43.7 b |
0.0 a 47.9 b |
0.0 a 44.3 b |
0.0 a 44.8 b |
0.0 a 47.6 b |
0.0 a 44.3 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -8.0 b |
0.0 a 23.7 b |
0.0 a 23.7 b |
0.0 a 47.4 b |
0.0 a 35.7 b |
0.0 a 44.9 b |
0.0 a 51.5 b |
0.0 a 37.0 b |
0.0 a 53.7 b |
0.0 a 44.7 b |
0.0 a 51.1 b |
0.0 a 51.1 b |
0.0 a 48.0 b |
0.0 a 51.5 b |
0.0 a 53.9 b |
0.0 a 57.6 b |
0.0 a 53.8 b |
0.0 a 51.5 b |
0.0 a 54.6 b |
0.0 a 57.5 b |
0.0 a 53.7 b |
|
MP2=FULL | 0.0 a -7.9 b |
0.0 a 23.7 b |
0.0 a 23.7 b |
0.0 a 47.4 b |
0.0 a 35.5 b |
0.0 a 44.7 b |
0.0 a 51.1 b |
0.0 a 37.5 b |
0.0 a 54.1 b |
0.0 a 46.2 b |
0.0 a 51.2 b |
0.0 a 51.2 b |
0.0 a 47.9 b |
0.0 a 52.2 b |
0.0 a 54.4 b |
0.0 a 57.1 b |
0.0 a 55.1 b |
0.0 a 54.9 b |
0.0 a 54.1 b |
0.0 a 57.1 b |
0.0 a 54.7 b |
||
MP3 | 0.0 a 37.1 b |
||||||||||||||||||||||
MP3=FULL | 0.0 a 36.8 b |
0.0 a 49.8 b |
|||||||||||||||||||||
MP4 | 0.0 a 32.0 b |
||||||||||||||||||||||
B2PLYP | 0.0 a -12.7 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 39.7 b |
0.0 a 27.3 b |
0.0 a 38.1 b |
0.0 a 46.2 b |
0.0 a 30.6 b |
0.0 a 45.4 b |
0.0 a 36.8 b |
0.0 a 45.5 b |
0.0 a 46.4 b |
0.0 a 39.9 b |
0.0 a 44.7 b |
0.0 a 52.0 b |
0.0 a 47.4 b |
0.0 a 51.7 b |
||||||
B2PLYP=FULL | 0.0 a -12.6 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 39.7 b |
0.0 a 27.2 b |
0.0 a 38.0 b |
0.0 a 46.1 b |
0.0 a 30.7 b |
0.0 a 45.5 b |
0.0 a 37.2 b |
0.0 a 45.5 b |
0.0 a 46.5 b |
0.0 a 39.8 b |
0.0 a 44.9 b |
0.0 a 51.8 b |
0.0 a 47.8 b |
0.0 a 51.6 b |
0.0 a 47.6 b |
|||||
B2PLYP=FULLultrafine | 0.0 a 27.2 b |
0.0 a 47.8 b |
|||||||||||||||||||||
Configuration interaction | CID | 0.0 a 34.4 b |
|||||||||||||||||||||
CISD | 0.0 a 33.5 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 | 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 34.0 b |
0.0 a 41.9 b |
0.0 a 47.8 b |
0.0 a 34.9 b |
0.0 a 49.1 b |
0.0 a 41.7 b |
0.0 a 43.7 b |
0.0 a 47.8 b |
0.0 a 49.6 b |
||||||||||||
QCISD(T) | 0.0 a 32.5 b |
||||||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 35.9 b |
0.0 a 45.5 b |
||||||||||||||||||||
CCSD | 0.0 a 34.7 b |
0.0 a 42.3 b |
0.0 a 48.3 b |
||||||||||||||||||||
CCSD=FULL | 0.0 a 34.4 b |
0.0 a 43.8 b |
0.0 a 48.8 b |
0.0 a 51.3 b |
|||||||||||||||||||
CCSD(T) | 0.0 a 32.9 b |
0.0 a 41.6 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 | 0.0 a 28.7 b |
0.0 a 51.3 b |
0.0 a 33.1 b |
0.0 a 52.0 b |
0.0 a 52.2 b |
0.0 a 43.6 b |
|||
density functional | BLYP | 0.0 a 41.0 b |
||||||||
B1B95 | 0.0 a 44.2 b |
0.0 a 30.7 b |
0.0 a 46.3 b |
|||||||
B3LYP | 0.0 a 39.3 b |
0.0 a 26.9 b |
0.0 a 40.3 b |
0.0 a 30.0 b |
0.0 a 41.7 b |
0.0 a 41.6 b |
0.0 a 43.8 b |
|||
B3LYPultrafine | 0.0 a 43.8 b |
|||||||||
B3PW91 | 0.0 a 47.6 b |
|||||||||
mPW1PW91 | 0.0 a 48.3 b |
|||||||||
M06-2X | 0.0 a 43.8 b |
|||||||||
PBEPBE | 0.0 a 46.1 b |
|||||||||
PBEPBEultrafine | 0.0 a 46.1 b |
|||||||||
PBE1PBE | 0.0 a 48.8 b |
|||||||||
HSEh1PBE | 0.0 a 48.6 b |
|||||||||
TPSSh | 0.0 a 36.2 b |
|||||||||
wB97X-D | 0.0 a 44.3 b |
0.0 a 30.0 b |
0.0 a 46.2 b |
0.0 a 34.0 b |
0.0 a 48.1 b |
0.0 a 48.0 b |
0.0 a 48.0 b |
|||
B97D3 | 0.0 a 43.7 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 49.9 b |
0.0 a 37.7 b |
0.0 a 51.0 b |
0.0 a 41.0 b |
0.0 a 51.3 b |
0.0 a 51.5 b |
0.0 a 52.7 b |
||
MP2=FULL | 0.0 a 53.5 b |
|||||||||
B2PLYP | 0.0 a 46.7 b |
|||||||||
B2PLYP=FULL | 0.0 a 46.9 b |