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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 | CH3CHBrCH3 | 75263 | i-propyl bromide | ![]() |
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| b | CH3CH2CH2Br | 106945 | n-propyl bromide | ![]() |
| composite | G3B3 | 0.0 a 13.7 b |
|---|---|---|
| G4 | 0.0 a 13.7 b |
|
| CBS-Q | 0.0 a 14.5 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 2.5 b |
0.0 a 9.6 b |
0.0 a 8.3 b |
0.0 a 14.1 b |
0.0 a 9.3 b |
0.0 a 9.4 b |
0.0 a 12.8 b |
0.0 a 6.3 b |
0.0 a 6.6 b |
0.0 a 7.6 b |
0.0 a 6.6 b |
0.0 a 7.7 b |
0.0 a 6.1 b |
0.0 a 6.2 b |
||
| ROHF | 0.0 a 9.6 b |
0.0 a 8.3 b |
0.0 a 14.1 b |
0.0 a 9.3 b |
0.0 a 9.4 b |
0.0 a 12.5 b |
0.0 a 6.3 b |
0.0 a 6.6 b |
0.0 a 7.7 b |
0.0 a 6.1 b |
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| density functional | BLYP | 0.0 a 3.7 b |
0.0 a 11.1 b |
0.0 a 10.9 b |
0.0 a 15.2 b |
0.0 a 11.8 b |
0.0 a 11.8 b |
0.0 a 15.0 b |
0.0 a 8.8 b |
0.0 a 9.0 b |
0.0 a 10.0 b |
0.0 a 9.4 b |
0.0 a 8.4 b |
||||
| B1B95 | 0.0 a 3.5 b |
0.0 a 12.5 b |
0.0 a 17.2 b |
0.0 a 12.2 b |
0.0 a 12.2 b |
0.0 a 15.7 b |
0.0 a 9.4 b |
0.0 a 9.7 b |
0.0 a 10.3 b |
0.0 a 9.9 b |
0.0 a 8.9 b |
0.0 a 9.0 b |
|||||
| B3LYP | 0.0 a 3.7 b |
0.0 a 11.6 b |
0.0 a 11.0 b |
0.0 a 15.6 b |
0.0 a 11.6 b |
0.0 a 11.7 b |
0.0 a 14.9 b |
0.0 a 8.6 b |
0.0 a 8.9 b |
0.0 a 9.8 b |
0.0 a 8.8 b |
0.0 a 9.2 b |
0.0 a 8.3 b |
0.0 a 8.4 b |
|||
| B3LYPultrafine | 0.0 a 11.5 b |
0.0 a 8.3 b |
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| B3PW91 | 0.0 a 3.3 b |
0.0 a 12.5 b |
0.0 a 11.5 b |
0.0 a 16.3 b |
0.0 a 11.6 b |
0.0 a 11.7 b |
0.0 a 15.0 b |
0.0 a 8.8 b |
0.0 a 9.1 b |
0.0 a 9.8 b |
0.0 a 9.4 b |
0.0 a 8.3 b |
|||||
| mPW1PW91 | 0.0 a 3.6 b |
0.0 a 13.1 b |
0.0 a 12.0 b |
0.0 a 16.8 b |
0.0 a 11.9 b |
0.0 a 12.1 b |
0.0 a 15.3 b |
0.0 a 9.0 b |
0.0 a 9.4 b |
0.0 a 9.8 b |
0.0 a 8.5 b |
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| M06-2X | 0.0 a 16.6 b |
0.0 a 16.2 b |
0.0 a 19.9 b |
0.0 a 15.3 b |
0.0 a 15.4 b |
0.0 a 11.1 b |
0.0 a 11.3 b |
0.0 a 12.2 b |
0.0 a 11.7 b |
0.0 a 10.4 b |
|||||||
| PBEPBE | 0.0 a 4.1 b |
0.0 a 13.6 b |
0.0 a 12.9 b |
0.0 a 17.3 b |
0.0 a 12.9 b |
0.0 a 13.0 b |
0.0 a 16.4 b |
0.0 a 10.2 b |
0.0 a 10.5 b |
0.0 a 11.0 b |
0.0 a 10.6 b |
0.0 a 9.7 b |
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| HSEh1PBE | 0.0 a 4.0 b |
0.0 a 13.6 b |
0.0 a 12.5 b |
0.0 a 17.4 b |
0.0 a 12.5 b |
0.0 a 12.6 b |
0.0 a 9.7 b |
0.0 a 10.0 b |
0.0 a 10.7 b |
0.0 a 10.4 b |
0.0 a 9.2 b |
||||||
| TPSSh | 0.0 a 11.7 b |
0.0 a 15.0 b |
0.0 a 9.7 b |
0.0 a 8.3 b |
|||||||||||||
| wB97X-D | 0.0 a 11.2 b |
0.0 a 11.9 b |
0.0 a 15.5 b |
0.0 a 9.4 b |
0.0 a 9.2 b |
0.0 a 15.5 b |
0.0 a 8.7 b |
0.0 a 8.8 b |
|||||||||
| B97D3 | 0.0 a 14.1 b |
0.0 a 14.3 b |
0.0 a 17.7 b |
0.0 a 11.7 b |
0.0 a 11.5 b |
0.0 a 11.5 b |
0.0 a 11.1 b |
0.0 a 11.2 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 4.2 b |
0.0 a 12.1 b |
0.0 a 14.5 b |
0.0 a 16.4 b |
0.0 a 15.5 b |
0.0 a 15.1 b |
0.0 a 19.3 b |
0.0 a 13.1 b |
0.0 a 12.6 b |
0.0 a 14.4 b |
0.0 a 13.5 b |
0.0 a 12.7 b |
0.0 a 13.2 b |
0.0 a 15.1 b |
||
| MP2=FULL | 0.0 a 4.2 b |
0.0 a 12.2 b |
0.0 a 14.7 b |
0.0 a 16.8 b |
0.0 a 16.1 b |
0.0 a 15.7 b |
0.0 a 20.1 b |
0.0 a 13.5 b |
0.0 a 12.9 b |
0.0 a 16.9 b |
0.0 a 13.0 b |
0.0 a 14.5 b |
|||||
| MP3 | 0.0 a 13.0 b |
||||||||||||||||
| MP3=FULL | 0.0 a 13.5 b |
||||||||||||||||
| MP4 | 0.0 a 12.0 b |
0.0 a 14.9 b |
0.0 a 11.8 b |
||||||||||||||
| Configuration interaction | CID | 0.0 a 11.0 b |
0.0 a 11.6 b |
0.0 a 15.3 b |
0.0 a 12.2 b |
0.0 a 9.3 b |
|||||||||||
| CISD | 0.0 a 11.1 b |
0.0 a 11.6 b |
0.0 a 15.5 b |
0.0 a 12.4 b |
0.0 a 9.4 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 11.3 b |
0.0 a 12.1 b |
0.0 a 13.4 b |
0.0 a 12.9 b |
0.0 a 17.0 b |
0.0 a 10.7 b |
0.0 a 10.1 b |
0.0 a 11.7 b |
0.0 a 10.4 b |
|||||||
| QCISD(T) | 0.0 a 14.3 b |
0.0 a 11.3 b |
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| Coupled Cluster | CCD | 0.0 a 11.1 b |
0.0 a 12.1 b |
0.0 a 15.2 b |
0.0 a 13.0 b |
0.0 a 12.5 b |
0.0 a 16.5 b |
0.0 a 10.3 b |
0.0 a 9.7 b |
0.0 a 11.4 b |
0.0 a 10.0 b |
||||||
| CCSD | 0.0 a 13.2 b |
0.0 a 10.3 b |
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| CCSD(T) | 0.0 a 14.2 b |
0.0 a 11.2 b |
|||||||||||||||
| CCSD(T)=FULL | 0.0 a 14.8 b |
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| 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-pVTZ | 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 6.4 b |
0.0 a 7.6 b |
0.0 a 8.1 b |
0.0 a 8.1 b |
0.0 a 6.3 b |
||||
| density functional | B3LYP | 0.0 a 8.6 b |
0.0 a 9.8 b |
0.0 a 10.0 b |
0.0 a 10.7 b |
0.0 a 8.4 b |
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| PBEPBE | 0.0 a 9.9 b |
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| Moller Plesset perturbation | MP2 | 0.0 a 9.5 b |
0.0 a 12.1 b |
0.0 a 11.0 b |
0.0 a 11.9 b |
0.0 a 13.1 b |