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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 | C5H7 | 10577658 | cyclopentenyl radical | ![]() |
|
| b | C5H7 | 14362084 | 1,3-pentadienyl radical | ![]() |
| semi-empirical | PM3 | 93.1 a 167.3 b |
|---|---|---|
| composite | G1 | NC |
| G2MP2 | NC | |
| G2 | NC | |
| G3 | NC | |
| G3B3 | NC NC |
|
| G4 | NC NC |
|
| CBS-Q | 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC | NC | NC | NC | NC NC |
NC | NC | NC | NC | NC | NC NC |
NC | NC | NC | NC | NC NC |
|
| ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
| density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| BLYP | NC | NC | NC | NC | NC NC |
NC | NC | NC | NC | NC | NC | NC | ||||||
| B1B95 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC | NC | NC | NC NC |
|||
| B3LYPultrafine | NC | NC | ||||||||||||||||
| B3PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
| mPW1PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| M06-2X | NC NC |
NC NC |
||||||||||||||||
| PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| PBE1PBE | NC NC |
|||||||||||||||||
| HSEh1PBE | NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
| TPSSh | NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
| wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||
| B97D3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC | NC | NC | NC | NC NC |
NC | NC NC |
NC | NC | NC |
NC | NC | NC | ||||
| MP2=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| MP3 | NC | |||||||||||||||||
| MP3=FULL | NC NC |
NC NC |
||||||||||||||||
| MP4 | NC | NC | NC | |||||||||||||||
| B2PLYP | NC NC |
NC NC |
||||||||||||||||
| Configuration interaction | CID | NC | NC | NC | NC | NC | ||||||||||||
| CISD | NC | NC | 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| QCISD(T) | NC | NC | ||||||||||||||||
| Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
| CCSD | NC | NC | ||||||||||||||||
| CCSD(T) | NC | NC | ||||||||||||||||
| CCSD(T)=FULL | 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -82133.3 a | -82337.6 a | -82168.1 a | -82381.4 a | NC | NC | NC NC |
||
| density functional | B3LYP | -84663.4 a | -84783.7 a | -84703.1 a | -84836.1 a | NC | NC | NC NC |
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| PBEPBE | NC NC |
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| Moller Plesset perturbation | MP2 | -83073.1 a | -83220.3 a | NC | NC | NC NC |