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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 | CH3CN+ | 75058 | Acetonitrile cation | ![]() |
|
| b | HCNCH2+ | 157164 | 2H-Azirine cation | ![]() |
| semi-empirical | PM3 | 1254.5 a |
|---|---|---|
| PM6 | 1430.2 a 1095.1 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G4 | NC NC |
|
| CBS-Q | 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) | 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 |
| ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| density functional | B3LYP | NC | |||||||||||||||
| B3PW91 | NC | ||||||||||||||||
| mPW1PW91 | NC | NC | NC | NC | NC | ||||||||||||
| M06-2X | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| PBE1PBE | NC | ||||||||||||||||
| HSEh1PBE | NC | NC | NC | ||||||||||||||
| wB97X-D | 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) | 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 | |||||
| MP2=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
| MP3 | NC | NC | |||||||||||||||
| MP3=FULL | NC | NC | |||||||||||||||
| MP4 | NC | NC | NC | ||||||||||||||
| Configuration interaction | CID | NC | NC | NC | NC | NC | |||||||||||
| CISD | NC | NC | NC | NC | NC | ||||||||||||
| Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| CCSD | NC | NC | NC | ||||||||||||||
| CCSD(T) | NC | NC | NC | NC | |||||||||||||
| CCSD(T)=FULL | 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) | 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 | -57446.4 a | -57638.6 a | -57465.8 a | -57662.5 a | NC | NC | NC | ||
| Moller Plesset perturbation | MP2 | -58517.5 a | -58608.6 a | NC |