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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 | CH3CHOHCH3 | 67630 | Isopropyl alcohol | 0.0 | ![]() |
| b | C3H7OH | 71238 | 1-Propanol | 17.5 | ![]() |
| c | CH3OC2H5 | 540670 | Ethane, methoxy- | 56.2 | ![]() |
| semi-empirical | AM1 | 0.0 a 566.9 b |
|---|---|---|
| PM3 | 0.0 a 289.0 b |
|
| PM6 | 7.9 b |
|
| MNDOd | 0.0 a 36.8 c |
|
| composite | G1 | 0.0 a 326.4 b 51.9 c |
| G2MP2 | 0.0 a 326.3 b 52.9 c |
|
| G2 | 0.0 a 326.5 b 53.3 c |
|
| G3 | 0.0 a 326.6 b 55.5 c |
|
| G3B3 | 0.0 a 305.9 b 54.9 c |
|
| G3MP2 | 0.0 a 326.8 b 56.2 c |
|
| G4 | 0.0 a NC 54.0 c |
|
| CBS-Q | 0.0 a 628.2 b 357.1 c |
|
| molecular mechanics | MM3 | 0.0 a 54.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -1.8 c |
0.0 a 30.5 c |
0.0 a 30.5 c |
0.0 a 48.8 c |
0.0 a 29.4 c |
0.0 a 41.9 c |
0.0 a 45.1 c |
0.0 a 29.5 c |
0.0 a 44.0 c |
0.0 a 39.2 c |
0.0 a | 0.0 a 43.4 c |
0.0 a 42.2 c |
0.0 a 41.7 c |
0.0 a 49.3 c |
0.0 a 42.6 c |
0.0 a 14.2 b 41.7 c |
0.0 a 42.5 c |
| density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
| BLYP | 0.0 a -19.0 c |
0.0 a 15.7 c |
0.0 a 15.7 c |
0.0 a 30.1 c |
0.0 a 20.1 c |
0.0 a 30.9 c |
0.0 a 40.4 c |
0.0 a 25.5 c |
0.0 a 38.7 c |
0.0 a 29.6 c |
NC |
0.0 a 33.2 c |
0.0 a 38.3 c |
0.0 a | 0.0 a 15.9 b 38.3 c |
||||
| B1B95 | 0.0 a -11.3 c |
0.0 a 33.7 c |
0.0 a 33.6 c |
0.0 a 50.2 c |
0.0 a 30.0 c |
0.0 a 72.5 c |
0.0 a 52.6 c |
0.0 a 37.6 c |
0.0 a 51.8 c |
0.0 a 43.0 c |
NC |
0.0 a 45.9 c |
0.0 a 45.8 c |
0.0 a 52.6 c |
0.0 a 47.7 c |
0.0 a 11.7 b |
|||
| B3LYP | 0.0 a -13.0 c |
0.0 a 22.5 c |
0.0 a 22.5 c |
0.0 a 37.5 c |
0.0 a 24.8 c |
0.0 a 36.0 c |
0.0 a 44.0 c |
0.0 a 29.0 c |
0.0 a 42.8 c |
0.0 a 34.4 c |
0.0 a | 0.0 a 44.5 c |
0.0 a 38.0 c |
0.0 a 41.9 c |
0.0 a 48.9 c |
0.0 a 44.3 c |
0.0 a 15.9 b 41.9 c |
||
| B3LYPultrafine | NC |
0.0 a 24.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 44.3 c |
|||||||||
| B3PW91 | 0.0 a -8.7 c |
0.0 a 30.5 c |
0.0 a 30.5 c |
0.0 a 43.5 c |
0.0 a 30.2 c |
0.0 a 41.7 c |
0.0 a 48.3 c |
0.0 a 33.2 c |
0.0 a 47.5 c |
0.0 a 39.8 c |
NC |
0.0 a 42.7 c |
0.0 a 46.1 c |
0.0 a | 0.0 a 48.1 c |
0.0 a 15.4 b 46.1 c |
|||
| mPW1PW91 | 0.0 a -6.8 c |
0.0 a 28.3 c |
0.0 a 32.5 c |
0.0 a 45.6 c |
0.0 a 27.5 c |
0.0 a 39.2 c |
0.0 a 45.9 c |
0.0 a 30.1 c |
0.0 a 48.6 c |
0.0 a 41.3 c |
NC |
0.0 a 39.8 c |
0.0 a 43.4 c |
0.0 a 53.3 c |
NC |
0.0 a 11.9 b 47.4 c |
|||
| M06-2X | NC |
NC |
0.0 a 29.6 c |
NC |
0.0 a 30.6 c |
NC |
NC |
NC |
NC |
0.0 a 40.3 c |
NC |
NC |
0.0 a 46.4 c |
NC |
0.0 a 48.3 c |
||||
| PBEPBE | 0.0 a -13.0 c |
0.0 a 25.8 c |
0.0 a 25.8 c |
0.0 a 39.1 c |
0.0 a 27.8 c |
0.0 a 39.1 c |
0.0 a 47.8 c |
0.0 a 32.0 c |
0.0 a 46.0 c |
0.0 a 37.6 c |
NC |
0.0 a 40.5 c |
0.0 a 45.4 c |
0.0 a 51.7 c |
0.0 a 48.4 c |
0.0 a 16.9 b 45.4 c |
|||
| PBEPBEultrafine | NC |
0.0 a 27.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
| PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 32.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| HSEh1PBE | NC |
0.0 a | NC |
NC |
0.0 a 32.2 c |
NC |
0.0 a 50.6 c |
NC |
NC |
NC |
NC |
NC |
0.0 a | NC |
NC |
||||
| TPSSh | NC |
NC |
NC |
0.0 a 19.6 c |
NC |
0.0 a 37.1 c |
NC |
0.0 a | NC |
NC |
0.0 a 34.5 c |
NC |
NC |
||||||
| wB97X-D | 0.0 a 35.7 c |
0.0 a 33.8 c |
0.0 a 51.7 c |
0.0 a 50.4 c |
0.0 a 51.5 c |
0.0 a 51.8 c |
0.0 a 48.7 c |
0.0 a 50.7 c |
|||||||||||
| B97D3 | 0.0 a 27.2 c |
0.0 a 28.1 c |
0.0 a 47.0 c |
0.0 a 45.7 c |
0.0 a 46.3 c |
0.0 a 47.6 c |
0.0 a 44.5 c |
0.0 a 47.1 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -4.2 c |
0.0 a 33.0 c |
0.0 a 33.0 c |
0.0 a 53.2 c |
0.0 a | 0.0 a 50.1 c |
c |
0.0 a | 0.0 a 59.6 c |
0.0 a 50.8 c |
0.0 a 56.7 c |
0.0 a 54.0 c |
0.0 a 56.3 c |
0.0 a 63.0 c |
0.0 a | c |
||
| MP2=FULL | NC |
0.0 a 33.1 c |
NC |
NC |
0.0 a 41.1 c |
0.0 a 50.0 c |
0.0 a 56.4 c |
0.0 a 44.0 c |
0.0 a 60.1 c |
0.0 a | NC |
0.0 a 53.9 c |
0.0 a 57.4 c |
NC |
0.0 a | NC |
|||
| MP3 | 0.0 a 19.3 b 41.4 c |
0.0 a 18.5 b 20.7 c |
NC |
NC |
NC |
||||||||||||||
| MP3=FULL | 0.0 a 19.5 b 41.3 c |
0.0 a 54.0 c |
NC |
NC |
NC |
||||||||||||||
| MP4 | 0.0 a 28.8 c |
0.0 a | b c |
NC |
NC |
NC |
NC |
NC |
|||||||||||
| MP4=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| B2PLYP | NC |
NC |
NC |
NC |
0.0 a 30.5 c |
NC |
NC |
NC |
NC |
0.0 a 40.2 c |
NC |
NC |
0.0 a 46.8 c |
NC |
0.0 a 49.1 c |
||||
| B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| Configuration interaction | CID | NC |
NC |
NC |
0.0 a 37.4 c |
NC |
|||||||||||||
| CISD | NC |
NC |
NC |
0.0 a 36.7 c |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
0.0 a 29.9 c |
NC |
NC |
0.0 a | 0.0 a 45.7 c |
NC |
NC |
NC |
0.0 a 46.3 c |
NC |
0.0 a 48.2 c |
0.0 a 51.0 c |
NC |
NC |
|||
| QCISD(T) | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| QCISD(T)=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
| Coupled Cluster | CCD | NC |
NC |
NC |
NC |
0.0 a | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| CCSD | 0.0 a 38.8 c |
0.0 a 46.8 c |
NC |
NC |
c |
NC |
|||||||||||||
| CCSD=FULL | 0.0 a 38.7 c |
0.0 a 49.8 c |
NC |
NC |
NC |
||||||||||||||
| CCSD(T) | NC NC |
NC |
NC |
NC |
|||||||||||||||
| CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | 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 49.1 c |
0.0 a 29.8 c |
0.0 a 51.1 c |
0.0 a 33.0 c |
0.0 a 52.2 c |
0.0 a 52.5 c |
0.0 a 42.9 c |
||
| density functional | B1B95 | 0.0 a | 0.0 a | |||||||
| B3LYP | 0.0 a 41.5 c |
0.0 a 29.3 c |
0.0 a 41.4 c |
0.0 a 31.2 c |
0.0 a 44.4 c |
0.0 a 44.3 c |
0.0 a 43.9 c |
|||
| PBEPBE | 0.0 a 47.5 c |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 55.1 c |
0.0 a 43.4 c |
0.0 a 57.6 c |
0.0 a 48.1 c |
0.0 a 57.8 c |
0.0 a 58.1 c |
0.0 a 57.6 c |
| 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 -1960.4 c |
0.0 a 55.9 c |
0.0 a 62.0 c |
0.0 a | 0.0 a 62.0 c |
| MP2FC// B3LYP/6-31G* | 0.0 a 56.4 c |
0.0 a -1589.8 c |
0.0 a -1986.8 c |
0.0 a -1665.5 c |
0.0 a -1986.8 c |
|
| MP2FC// MP2FC/6-31G* | 0.0 a -238.0 c |
0.0 a -236.1 c |
0.0 a -229.0 c |
0.0 a -236.1 c |
||
| MP4// HF/6-31G* | 0.0 a 52.9 c |
0.0 a 50.9 c |
0.0 a 53.3 c |
0.0 a 53.3 c |
||
| MP4// B3LYP/6-31G* | 0.0 a 49.1 c |
0.0 a 52.1 c |
0.0 a 52.1 c |
|||
| MP4// MP2/6-31G* | 0.0 a -240.5 c |
0.0 a -240.5 c |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 51.1 c |
||||
| CCSD(T)// HF/6-31G* | 0.0 a 51.2 c |
|||||
| CCSD// B3LYP/6-31G* | 0.0 a 51.1 c |
0.0 a 49.5 c |
||||
| CCSD(T)// B3LYP/6-31G* | 0.0 a 51.9 c |
0.0 a -1773.4 c |
||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC NC |
NC NC |
||||
| CCSD// MP2FC/6-31G* | 0.0 a -234.4 c |
|||||
| CCSD(T)// MP2FC/6-31G* | 0.0 a -233.9 c |