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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 | CH3CHFCH3 | 420268 | 2-Fluoropropane | ![]() |
|
| b | CH2FCH2CH3 | 460139 | 1-Fluoropropane | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 0.0 b |
|
| PM6 | 0.0 b |
|
| composite | G1 | -297.0 a 0.0 b |
| G2MP2 | -296.3 a 0.0 b |
|
| G2 | -296.4 a 0.0 b |
|
| G3 | -296.3 a 0.0 b |
|
| G3B3 | -278.3 a 0.0 b |
|
| G4 | NC 0.0 b |
|
| CBS-Q | -295.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | NC |
| density functional | LSDA | -13.9 a 0.0 b |
-26.2 a 0.0 b |
-26.2 a 0.0 b |
-28.3 a 0.0 b |
-25.4 a 0.0 b |
-25.4 a 0.0 b |
-25.2 a 0.0 b |
-24.9 a 0.0 b |
-25.4 a 0.0 b |
-24.4 a 0.0 b |
-24.7 a 0.0 b |
-24.6 a 0.0 b |
-25.0 a 0.0 b |
-24.5 a 0.0 b |
-24.2 a 0.0 b |
-24.4 a 0.0 b |
||
| BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | NC | |
| B3LYPultrafine | a | a | a | a | a | a | a | a | a | a | a | a | |||||||
| B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| PBEPBEultrafine | a | a | a | a | a | a | a | a | a | a | a | a | |||||||
| PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| TPSSh | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | NC | |
| wB97X-D | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | NC | |
| B97D3 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | 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 | ||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | |
| MP2=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | NC | a | a | NC | |
| MP3 | a | a | a | a | a | a | |||||||||||||
| MP3=FULL | a | -20.7 a 0.0 b |
-23.6 a 0.0 b |
a | -22.4 a 0.0 b |
-22.7 a 0.0 b |
-22.5 a 0.0 b |
a | a | a | a | -20.2 a 0.0 b |
-21.1 a 0.0 b |
a | |||||
| MP4 | -21.4 a 0.0 b |
-24.6 a 0.0 b |
-21.5 a 0.0 b |
-22.8 a 0.0 b |
-22.0 a 0.0 b |
-21.1 a 0.0 b |
-21.6 a 0.0 b |
-22.5 a 0.0 b |
|||||||||||
| MP4=FULL | a | a | a | a | a | a | |||||||||||||
| B2PLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B2PLYP=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| Configuration interaction | CID | a | a | a | a | a | a | a | a | ||||||||||
| CISD | a | a | a | a | a | a | 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 | ||
| Quadratic configuration interaction | QCISD | a | a | a | a | a | a | -22.5 a 0.0 b |
a | a | a | a | a | a | |||||
| QCISD(T) | a | a | a | a | -20.5 a 0.0 b |
||||||||||||||
| QCISD(T)=FULL | a | -23.3 a 0.0 b |
a | a | a | ||||||||||||||
| Coupled Cluster | CCD | a | a | a | a | a | a | a | a | -21.9 a 0.0 b |
0.0 b |
a | a | a | a | ||||
| CCSD | a | a | a | a | a | ||||||||||||||
| CCSD=FULL | a | a | -21.8 a 0.0 b |
a | a | a | |||||||||||||
| CCSD(T) | a | a | a | a | a | a | a | a | a | a | a | ||||||||
| CCSD(T)=FULL | a | a | a | 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | ||
| density functional | LSDA | NC | ||||||||
| BLYP | a | |||||||||
| B1B95 | a | |||||||||
| B3LYP | a | a | a | a | a | a | a | |||
| B3LYPultrafine | a | |||||||||
| B3PW91 | a | |||||||||
| mPW1PW91 | a | |||||||||
| M06-2X | a | |||||||||
| PBEPBE | a | |||||||||
| PBEPBEultrafine | a | |||||||||
| PBE1PBE | a | |||||||||
| HSEh1PBE | a | |||||||||
| TPSSh | a | |||||||||
| wB97X-D | a | a | a | a | a | a | a | |||
| B97D3 | a | |||||||||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | ||
| MP2=FULL | a | |||||||||
| MP3=FULL | a | |||||||||
| MP4 | NC | |||||||||
| MP4=FULL | a | |||||||||
| B2PLYP | a | |||||||||
| B2PLYP=FULL | a | |||||||||
| Configuration interaction | CID | a | ||||||||
| Quadratic configuration interaction | QCISD | NC | ||||||||
| QCISD(T) | NC | |||||||||
| QCISD(T)=FULL | NC | |||||||||
| Coupled Cluster | CCD | a | ||||||||
| CCSD | a | |||||||||
| CCSD(T) | a |