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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 | CH2NH+ | 2053294 | Methanimine cation | ![]() |
|
| b | CHNH2+ | 35430172 | Aminocarbene cation | ![]() |
| semi-empirical | PM6 | 950.7 b |
|---|---|---|
| composite | G1 | NC |
| G2MP2 | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | 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 | NC |
| ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| density functional | BLYP | NC | NC | NC | NC | NC | 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 | NC | NC | NC | ||||
| B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| B3LYPultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
| B3PW91 | NC | NC | NC | NC | NC | NC | 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 | NC | NC | NC | NC | |||
| M06-2X | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| PBEPBEultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
| PBE1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| HSEh1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| TPSSh | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | 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 | NC | NC | NC | NC | |
| B97D3 | NC | NC | NC | NC | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC | NC | NC | NC | NC | 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 | NC | NC | NC | NC | NC | NC | NC | |
| ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| MP3 | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
| MP3=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| MP4 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
| MP4=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
| B2PLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| Configuration interaction | CID | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
| CISD | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| QCISD(T) | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
| QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||
| QCISD(TQ) | NC | NC | NC | NC | NC | NC | |||||||||||||||
| QCISD(TQ)=FULL | NC | NC | NC | NC | NC | ||||||||||||||||
| Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| CCSD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
| CCSD=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
| CCSD(T) | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
| CCSD(T)=FULL | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -43307.8 a | -43403.5 a | -43315.9 a | -43418.2 a | NC | NC | NC | ||
| ROHF | NC | |||||||||
| density functional | BLYP | NC | ||||||||
| B1B95 | NC | |||||||||
| B3LYP | -44393.4 a | -44452.1 a | -44400.9 a | -44467.2 a | NC | NC | NC | |||
| B3LYPultrafine | NC | |||||||||
| B3PW91 | NC | |||||||||
| mPW1PW91 | NC | |||||||||
| M06-2X | NC | |||||||||
| PBEPBE | NC | |||||||||
| PBEPBEultrafine | NC | |||||||||
| PBE1PBE | NC | |||||||||
| HSEh1PBE | NC | |||||||||
| TPSSh | NC | |||||||||
| wB97X-D | -44396.2 a | -44457.0 a | -44403.3 a | -44471.7 a | NC | NC | NC | |||
| B97D3 | NC | |||||||||
| Moller Plesset perturbation | MP2 | -43666.4 a | -43994.0 a | -43720.4 a | -44053.2 a | NC | NC | NC | ||
| MP2=FULL | NC | |||||||||
| ROMP2 | NC | |||||||||
| MP3 | NC | |||||||||
| MP3=FULL | NC | |||||||||
| MP4=FULL | NC | |||||||||
| B2PLYP | NC | |||||||||
| B2PLYP=FULL | NC | |||||||||
| Configuration interaction | CID | NC | ||||||||
| CISD | NC | |||||||||
| Quadratic configuration interaction | QCISD | NC | ||||||||
| QCISD(T) | NC | |||||||||
| QCISD(T)=FULL | NC | |||||||||
| Coupled Cluster | CCD | NC | ||||||||
| CCSD | NC | |||||||||
| CCSD=FULL | NC | |||||||||
| CCSD(T) | NC | |||||||||
| CCSD(T)=FULL | NC |