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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 | CF3CFCl2 | 374072 | 1,1-Dichlorotetrafluoroethane | ![]() |
|
| b | CF2ClCF2Cl | 76142 | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | 0.0 | ![]() |
| semi-empirical | PM3 | -19.5 a 0.0 b |
|---|---|---|
| composite | G1 | 0.0 b |
| G2MP2 | 0.0 b |
|
| G2 | 0.0 b |
|
| G3 | 0.0 b |
|
| G3B3 | -79.0 a 0.0 b |
|
| G4 | 0.0 b |
|
| CBS-Q | 0.0 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 b |
0.0 b |
0.0 b |
0.0 b |
-13.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-11.8 a 0.0 b |
0.0 b |
0.0 b |
-11.6 a 0.0 b |
||
| ROHF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
| density functional | BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-5.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-6.1 a 0.0 b |
0.0 b |
0.0 b |
-6.3 a 0.0 b |
|||
| B3LYPultrafine | 0.0 b |
0.0 b |
|||||||||||||||
| B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| M06-2X | 0.0 b |
-21.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| TPSSh | -8.4 a 0.0 b |
-5.9 a 0.0 b |
-6.6 a 0.0 b |
-7.1 a 0.0 b |
|||||||||||||
| wB97X-D | -21.0 a 0.0 b |
-10.1 a 0.0 b |
-7.4 a 0.0 b |
-12.1 a 0.0 b |
-7.7 a 0.0 b |
-7.4 a 0.0 b |
-8.4 a 0.0 b |
-7.8 a 0.0 b |
|||||||||
| B97D3 | -16.1 a 0.0 b |
-8.0 a 0.0 b |
-6.1 a 0.0 b |
-10.2 a 0.0 b |
-7.4 a 0.0 b |
-6.4 a 0.0 b |
-7.2 a 0.0 b |
-6.4 a 0.0 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 b |
0.0 b |
0.0 b |
0.0 b |
-12.0 a 0.0 b |
0.0 b |
0.0 b |
-15.8 a 0.0 b |
0.0 b |
0.0 b |
-10.8 a 0.0 b |
0.0 b |
0.0 b |
|||
| MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| MP3 | 0.0 b |
||||||||||||||||
| MP3=FULL | -10.8 a 0.0 b |
-5.9 a 0.0 b |
|||||||||||||||
| MP4 | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
| B2PLYP | NC | ||||||||||||||||
| Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| QCISD(T) | 0.0 b |
0.0 b |
|||||||||||||||
| Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| CCSD | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
| CCSD(T) | 0.0 b |
0.0 b |
|||||||||||||||
| CCSD(T)=FULL | 0.0 b |
0.0 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-12.1 a 0.0 b |
||
| density functional | B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-6.9 a 0.0 b |
||
| PBEPBE | -6.1 a 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-12.8 a 0.0 b |