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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 | CH2ClCHCl2 | 79005 | 1,1,2-trichloroethane | 0.0 | ![]() |
| b | CH3CCl3 | 71556 | Ethane, 1,1,1-trichloro- | 3.4 | ![]() |
| semi-empirical | AM1 | -133.8 b |
|---|---|---|
| PM3 | 0.0 a -17.6 b |
|
| MNDOd | -143.7 b |
|
| composite | G1 | 0.0 a |
| G2MP2 | 0.0 a | |
| G2 | 0.0 a | |
| G3 | 0.0 a -144.1 b |
|
| G3B3 | 0.0 a 125.6 b |
|
| G3MP2 | 0.0 a -143.0 b |
|
| G4 | 0.0 a -2.5 b |
|
| CBS-Q | NC |
|
| molecular mechanics | MM3 | -176.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 9.2 b |
0.0 a 23.8 b |
0.0 a 19.6 b |
0.0 a 29.2 b |
b |
0.0 a 21.3 b |
0.0 a 244.4 b |
0.0 a 22.0 b |
0.0 a 22.0 b |
0.0 a 19.9 b |
0.0 a 18.1 b |
0.0 a 23.5 b |
0.0 a 18.8 b |
NC |
0.0 a 20.3 b |
0.0 a 21.0 b |
0.0 a 20.5 b |
0.0 a 21.0 b |
| density functional | BLYP | 0.0 a -7.3 b |
0.0 a 7.4 b |
0.0 a 7.0 b |
0.0 a 10.9 b |
0.0 a 8.4 b |
0.0 a 7.9 b |
0.0 a 8.3 b |
0.0 a 8.5 b |
0.0 a 7.9 b |
0.0 a 6.3 b |
0.0 a 4.4 b |
0.0 a | 0.0 a 6.9 b |
|||||
| B1B95 | 0.0 a -6580.8 b |
0.0 a 7.7 b |
0.0 a -7325.8 b |
0.0 a 8.5 b |
0.0 a 8.7 b |
0.0 a 8.9 b |
0.0 a 18.1 b |
0.0 a 8.1 b |
0.0 a 7.2 b |
0.0 a 4.8 b |
0.0 a 7.6 b |
0.0 a 5.9 b |
0.0 a 8.6 b |
||||||
| B3LYP | 0.0 a -2.5 b |
0.0 a 10.0 b |
0.0 a 9.6 b |
0.0 a 14.3 b |
NC |
0.0 a 10.5 b |
0.0 a 10.9 b |
0.0 a 11.0 b |
0.0 a 10.4 b |
0.0 a 8.8 b |
0.0 a 8.1 b |
0.0 a 11.5 b |
0.0 a 7.0 b |
NC |
0.0 a 9.1 b |
0.0 a 10.4 b |
0.0 a 9.9 b |
||
| B3LYPultrafine | 0.0 a 11.1 b |
0.0 a 10.0 b |
0.0 a 10.5 b |
||||||||||||||||
| B3PW91 | 0.0 a -1.4 b |
0.0 a 7.4 b |
0.0 a 8.1 b |
0.0 a 12.3 b |
0.0 a 9.9 b |
0.0 a 9.3 b |
0.0 a 9.5 b |
0.0 a 9.2 b |
0.0 a 8.5 b |
0.0 a 7.9 b |
0.0 a 5.3 b |
0.0 a 8.7 b |
0.0 a 7.4 b |
||||||
| mPW1PW91 | 0.0 a -0.6 b |
0.0 a 7.4 b |
0.0 a 8.2 b |
0.0 a 12.7 b |
0.0 a 10.1 b |
0.0 a 9.4 b |
0.0 a 9.7 b |
0.0 a 9.5 b |
0.0 a 8.8 b |
0.0 a 8.1 b |
0.0 a 5.3 b |
0.0 a 3.1 b |
0.0 a 7.4 b |
||||||
| M06-2X | 0.0 a | 0.0 a 8.3 b |
|||||||||||||||||
| PBEPBE | 0.0 a -6.6 b |
0.0 a 2.6 b |
0.0 a 3.9 b |
0.0 a 7.0 b |
0.0 a 5.8 b |
0.0 a 5.2 b |
0.0 a 5.5 b |
0.0 a 5.4 b |
0.0 a 4.6 b |
0.0 a 6.1 b |
0.0 a 1.1 b |
0.0 a 4.7 b |
0.0 a 3.4 b |
||||||
| PBEPBEultrafine | 0.0 a 5.9 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 9.5 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 6.8 b |
0.0 a 9.4 b |
0.0 a 9.0 b |
0.0 a 8.2 b |
|||||||||||||||
| TPSSh | 0.0 a 10.9 b |
0.0 a 10.7 b |
0.0 a 9.3 b |
0.0 a 10.0 b |
|||||||||||||||
| wB97X-D | 0.0 a 9.9 b |
0.0 a 10.8 b |
0.0 a 10.2 b |
0.0 a 9.3 b |
0.0 a 11.1 b |
0.0 a 10.2 b |
0.0 a 9.4 b |
0.0 a 9.8 b |
|||||||||||
| B97D3 | 0.0 a 4.9 b |
0.0 a 6.4 b |
0.0 a 6.2 b |
0.0 a | 0.0 a 3.8 b |
0.0 a 6.9 b |
0.0 a 5.8 b |
0.0 a 6.2 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -2.5 b |
0.0 a 9.0 b |
0.0 a 5.0 b |
0.0 a 12.1 b |
0.0 a 3.0 b |
0.0 a 2.6 b |
b |
0.0 a 1.7 b |
0.0 a 3.2 b |
0.0 a 0.6 b |
0.0 a 4.5 b |
0.0 a -0.9 b |
b |
0.0 a 1.6 b |
||||
| MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a 2.4 b |
0.0 a 2.0 b |
0.0 a -0.6 b |
0.0 a 1.0 b |
0.0 a 2.7 b |
0.0 a | 0.0 a 1.9 b |
0.0 a | ||||||||
| MP3 | 0.0 a 10.4 b |
b |
|||||||||||||||||
| MP3=FULL | 0.0 a 9.8 b |
0.0 a 7.1 b |
|||||||||||||||||
| MP4 | 0.0 a | 0.0 a | |||||||||||||||||
| B2PLYP | 0.0 a 8.6 b |
0.0 a 7.3 b |
|||||||||||||||||
| Configuration interaction | CID | 0.0 a 12.7 b |
0.0 a | ||||||||||||||||
| CISD | 0.0 a 12.5 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 13.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 7.7 b |
NC |
0.0 a | NC |
||||||||||
| Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 8.8 b |
0.0 a | 0.0 a | ||||||||||||
| CCSD(T) | 0.0 a 5.9 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-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 29.5 b |
0.0 a 23.2 b |
0.0 a 30.5 b |
0.0 a 22.6 b |
0.0 a 31.9 b |
0.0 a 28.6 b |
0.0 a 20.3 b |
||
| density functional | B1B95 | 0.0 a 10.5 b |
0.0 a 8.8 b |
|||||||
| B3LYP | 0.0 a 14.0 b |
0.0 a 11.6 b |
0.0 a 14.1 b |
0.0 a 10.9 b |
0.0 a 13.2 b |
0.0 a 12.1 b |
0.0 a 9.4 b |
|||
| PBEPBE | 0.0 a 4.2 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 8.2 b |
0.0 a 2.7 b |
0.0 a 8.0 b |
0.0 a 0.1 b |
0.0 a 7.7 b |
0.0 a 4.5 b |
0.0 a 2.1 b |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
NC |
|
| MP2FC// B3LYP/6-31G* | NC |
|||
| MP2FC// MP2FC/6-31G* | NC |
NC |
NC |
|
| MP4// HF/6-31G* | NC |
|||
| Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
|
| CCSD(T)// HF/6-31G* | NC |
NC |
||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC |
|||
| CCSD// MP2FC/6-31G* | NC |
|||
| CCSD(T)// MP2FC/6-31G* | NC |