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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 | CH3CHO | 75070 | Acetaldehyde | 0.0 | ![]() |
| b | CH2CHOH | 557755 | ethenol | 42.7 | ![]() |
| c | C2H4O | 75218 | Ethylene oxide | 118.1 | ![]() |
| semi-empirical | AM1 | -288.6 b -32.4 c |
|---|---|---|
| PM3 | -277.1 b -33.5 c |
|
| PM6 | -38.1 c |
|
| MNDOd | 0.0 a 111.9 c |
|
| composite | G1 | 0.0 a 120.4 c |
| G2MP2 | 0.0 a 118.7 c |
|
| G2 | 0.0 a 49.1 b 119.5 c |
|
| G3 | 0.0 a 45.2 b 120.2 c |
|
| G3B3 | 0.0 a 44.6 b 118.5 c |
|
| G3MP2 | 0.0 a 43.7 b 120.9 c |
|
| G4 | 0.0 a 46.3 b 117.2 c |
|
| CBS-Q | 0.0 a -112.9 b 118.8 c |
|
| molecular mechanics | MM3 | 0.0 a 166.1 c |
| 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 | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 76.4 b |
0.0 a 36.9 b |
0.0 a 36.9 b |
0.0 a 41.3 b |
0.0 a 73.4 b |
0.0 a 59.8 b |
0.0 a 54.5 b |
0.0 a 72.8 b |
0.0 a 55.7 b |
0.0 a 60.1 b |
0.0 a 54.2 b |
0.0 a 54.3 b |
0.0 a 58.1 b |
0.0 a 52.8 b |
0.0 a 52.7 b |
0.0 a 53.6 b |
0.0 a 52.0 b |
0.0 a | 0.0 a 52.8 b 132.2 c |
NC |
NC |
0.0 a | 0.0 a | 0.0 a 52.0 b |
| density functional | LSDA | NC |
b |
b |
NC |
NC |
b |
b |
NC |
b |
b |
b |
b |
b |
NC |
||||||||||
| BLYP | 0.0 a 67.2 b |
0.0 a 55.5 b |
0.0 a 55.6 b |
0.0 a 56.5 b |
0.0 a 66.7 b |
0.0 a 55.4 b |
0.0 a 49.7 b |
0.0 a 64.4 b |
0.0 a 48.9 b |
0.0 a 51.8 b |
0.0 a | 0.0 a | 0.0 a 50.1 b |
0.0 a 44.7 b |
0.0 a | 0.0 a | 0.0 a 44.7 b 123.3 c |
0.0 a | 0.0 a | ||||||
| B1B95 | 0.0 a 68.2 b |
0.0 a 41.6 b |
0.0 a 41.6 b |
0.0 a 41.6 b |
0.0 a 57.2 b |
0.0 a 30.7 b |
0.0 a 40.0 b |
0.0 a 56.1 b |
0.0 a 39.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 42.2 b |
0.0 a 35.4 b |
0.0 a | 0.0 a | 0.0 a 35.4 b 101.0 c |
NC |
NC |
0.0 a | 0.0 a | ||||
| B3LYP | 0.0 a 69.2 b |
0.0 a 51.2 b |
0.0 a 51.2 b |
0.0 a 52.4 b |
0.0 a 65.9 b |
0.0 a 54.1 b |
0.0 a 48.6 b |
0.0 a 64.0 b |
0.0 a 47.8 b |
0.0 a 51.0 b |
0.0 a | 0.0 a 46.6 b |
0.0 a 49.5 b |
0.0 a 43.8 b |
0.0 a | 0.0 a 42.5 b |
0.0 a 42.1 b |
0.0 a | 0.0 a 43.8 b 120.5 c |
NC |
NC |
0.0 a | 0.0 a | 0.0 a | |
| B3LYPultrafine | 0.0 a | 0.0 a 65.9 b |
0.0 a | 0.0 a 48.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 43.8 b |
0.0 a | 0.0 a 42.0 b |
0.0 a | 0.0 a | |||||||||||
| B3PW91 | 0.0 a 71.7 b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 47.1 b |
0.0 a 49.5 b |
0.0 a | 0.0 a | b |
b |
0.0 a | 0.0 a | 0.0 a 43.1 b 108.3 c |
0.0 a | 0.0 a | ||||||
| mPW1PW91 | 0.0 a 71.8 b |
0.0 a 47.9 b |
0.0 a 47.9 b |
0.0 a 50.4 b |
0.0 a 64.3 b |
0.0 a 51.9 b |
0.0 a 47.4 b |
0.0 a 64.1 b |
0.0 a 47.1 b |
0.0 a 49.3 b |
0.0 a | 0.0 a | 0.0 a 49.3 b |
0.0 a 43.0 b |
0.0 a | 0.0 a | 0.0 a 40.0 b 106.6 c |
0.0 a | 0.0 a | ||||||
| M06-2X | 0.0 a | 0.0 a | 0.0 a 39.4 b |
0.0 a | 0.0 a 58.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| PBEPBE | 0.0 a 68.1 b |
0.0 a 53.3 b |
0.0 a 53.3 b |
0.0 a 55.3 b |
0.0 a 64.6 b |
0.0 a 52.7 b |
0.0 a 48.1 b |
0.0 a 63.7 b |
0.0 a 47.2 b |
0.0 a 49.3 b |
0.0 a | 0.0 a | 0.0 a 48.8 b |
0.0 a 42.6 b |
0.0 a | 0.0 a | 0.0 a 42.6 b 106.9 c |
0.0 a | 0.0 a | 0.0 a | |||||
| PBEPBEultrafine | 0.0 a | 0.0 a 64.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
| PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 64.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| HSEh1PBE | 0.0 a | 0.0 a 48.4 b |
0.0 a | 0.0 a | 0.0 a 64.4 b |
0.0 a | 0.0 a 47.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 42.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 68.1 b |
0.0 a | 0.0 a 52.0 b |
0.0 a | 0.0 a | 0.0 a 54.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 47.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a 49.6 b |
0.0 a | 0.0 a 65.8 b |
0.0 a | 0.0 a 49.2 b |
0.0 a | 0.0 a 49.0 b |
0.0 a | 0.0 a | 0.0 a 48.7 b |
0.0 a 42.4 b |
0.0 a 45.6 b |
0.0 a | 0.0 a 44.7 b |
0.0 a | 0.0 a | 0.0 a | ||||||
| B97D3 | 0.0 a | 0.0 a 52.1 b |
0.0 a | 0.0 a | 0.0 a 65.4 b |
0.0 a | 0.0 a 48.8 b |
0.0 a | 0.0 a 48.5 b |
0.0 a | 0.0 a 44.5 b |
0.0 a 46.9 b |
0.0 a | 0.0 a 44.4 b |
0.0 a | 0.0 a | 0.0 a 42.8 b |
0.0 a | 0.0 a | 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 | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 107.5 b |
0.0 a 62.3 b |
0.0 a 62.3 b |
0.0 a 62.8 b |
0.0 a 71.0 b |
0.0 a 61.3 b |
0.0 a | 0.0 a 73.1 b |
0.0 a 54.3 b |
0.0 a 54.7 b |
0.0 a | 0.0 a 53.1 b |
0.0 a 57.4 b |
0.0 a 45.2 b |
0.0 a | 0.0 a 48.3 b |
0.0 a | 0.0 a | 0.0 a 45.2 b 111.3 c |
NC |
NC |
0.0 a | 0.0 a | 0.0 a |
| MP2=FULL | 0.0 a 107.5 b |
0.0 a 62.2 b |
0.0 a 62.2 b |
0.0 a 62.7 b |
0.0 a 70.9 b |
0.0 a 61.2 b |
0.0 a 54.8 b |
0.0 a 72.7 b |
0.0 a 54.0 b |
0.0 a 57.0 b |
0.0 a | 0.0 a | 0.0 a 57.4 b |
0.0 a 44.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
NC |
NC |
0.0 a | 0.0 a | 0.0 a | |
| MP3 | b |
0.0 a | |||||||||||||||||||||||
| MP3=FULL | 0.0 a 61.5 b |
b |
|||||||||||||||||||||||
| MP4 | b |
b |
|||||||||||||||||||||||
| B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 69.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 45.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| Configuration interaction | CID | b |
b |
b |
b |
b |
|||||||||||||||||||
| CISD | b |
b |
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 | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
b |
b |
b |
0.0 a 67.8 b |
b |
b |
b |
b |
b |
b |
|||||||||||||
| QCISD(T) | b |
NC |
NC |
||||||||||||||||||||||
| Coupled Cluster | CCD | NC |
b |
b |
b |
0.0 a 64.6 b |
b |
b |
b |
b |
b |
b |
NC |
NC |
|||||||||||
| CCSD | 0.0 a 65.8 b |
b |
b |
||||||||||||||||||||||
| CCSD(T) | b |
NC |
NC |
||||||||||||||||||||||
| CCSD(T)=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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | 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 | b |
0.0 a 80.8 b |
0.0 a 41.9 b |
0.0 a 70.7 b |
0.0 a 36.0 b |
0.0 a 36.2 b |
0.0 a 52.1 b |
||
| density functional | BLYP | 0.0 a | ||||||||
| B1B95 | b c |
0.0 a 63.1 b 87.5 c |
0.0 a | |||||||
| B3LYP | 0.0 a 50.3 b |
0.0 a 67.1 b |
0.0 a 47.3 b |
0.0 a 61.2 b |
0.0 a 41.5 b |
0.0 a 41.9 b |
0.0 a 43.1 b |
|||
| B3LYPultrafine | 0.0 a | |||||||||
| B3PW91 | 0.0 a | |||||||||
| mPW1PW91 | 0.0 a | |||||||||
| M06-2X | 0.0 a | |||||||||
| PBEPBE | 0.0 a 42.0 b |
|||||||||
| PBEPBEultrafine | 0.0 a | |||||||||
| PBE1PBE | 0.0 a | |||||||||
| HSEh1PBE | 0.0 a | |||||||||
| TPSSh | 0.0 a | |||||||||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
| B97D3 | 0.0 a | |||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 62.9 b |
0.0 a 77.4 b |
0.0 a 57.8 b |
0.0 a 67.8 b |
0.0 a 51.6 b |
0.0 a 51.9 b |
0.0 a 44.2 b |
||
| MP2=FULL | 0.0 a | |||||||||
| B2PLYP | 0.0 a | |||||||||
| B2PLYP=FULL | 0.0 a |
| 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* | b c |
c |
b c |
c |
c |
0.0 a 44.7 b 111.9 c |
| MP2FC// B3LYP/6-31G* | b c |
b c |
b c |
c |
c |
0.0 a 44.9 b 110.7 c |
|
| MP2FC// MP2FC/6-31G* | 0.0 a 109.4 c |
0.0 a 125.3 c |
0.0 a 43.6 b 110.5 c |
b c |
0.0 a 43.6 b 110.5 c |
||
| MP4// HF/6-31G* | b c |
0.0 a 130.4 c |
b c |
0.0 a 48.1 b 117.8 c |
|||
| MP4// B3LYP/6-31G* | b c |
b c |
0.0 a 48.4 b 116.3 c |
||||
| MP4// MP2/6-31G* | 0.0 a 114.7 c |
b c |
0.0 a 47.2 b 116.2 c |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 115.7 c |
0.0 a 129.2 c |
0.0 a 116.6 c |
0.0 a 123.2 c |
0.0 a 116.6 c |
|
| CCSD(T)// HF/6-31G* | c |
c |
c |
c |
0.0 a 116.6 c |
||
| CCSD// B3LYP/6-31G* | 0.0 a 46.9 b 114.1 c |
0.0 a 127.2 c |
0.0 a 115.0 c |
0.0 a 115.0 c |
|||
| CCSD(T)// B3LYP/6-31G* | b c |
c |
c |
0.0 a 114.8 c |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 44.5 b 115.0 c |
0.0 a 44.5 b 115.0 c |
|||||
| CCSD// MP2FC/6-31G* | 0.0 a 113.5 c |
0.0 a 127.2 c |
0.0 a 114.5 c |
0.0 a 46.0 b 120.1 c |
0.0 a 114.5 c |
||
| CCSD(T)// MP2FC/6-31G* | c |
0.0 a 128.4 c |
0.0 a 114.6 c |
0.0 a 45.8 b 120.4 c |
0.0 a 114.6 c |