|   | 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 | CH3CHN | 28445332 | methylmethaniminyl radical |  | |
| b | CH2CHNH | 50614034 | vinylazine |  | 
| semi-empirical | PM3 | 316.3 a | 
|---|---|---|
| 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 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 | 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 | NC NC | 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 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 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 | 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 NC | ||||||||||
| B3PW91 | NC NC | NC NC | NC NC | NC NC | 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 | 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 | 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 | 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 NC | ||||||||||
| PBE1PBE | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | 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 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 | |||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 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 | 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 | ||||||
| MP3 | NC NC | NC | NC | NC | NC | |||||||||||||||
| MP3=FULL | NC | NC | NC | NC | NC | |||||||||||||||
| MP4 | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | ||||||||||||
| MP4=FULL | NC NC | NC NC | NC 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 | |||||
| B2PLYP=FULL | 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 NC | NC NC | ||||||||||||||
| CISD | 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC NC | NC NC | NC NC | NC NC | NC NC | NC 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 | NC NC | NC NC | ||||||||||||||
| QCISD(T)=FULL | NC | NC | NC | NC | NC | |||||||||||||||
| QCISD(TQ) | NC | NC | NC | |||||||||||||||||
| QCISD(TQ)=FULL | NC | NC | NC | |||||||||||||||||
| Coupled Cluster | CCD | NC NC | NC NC | NC NC | NC NC | NC NC | NC 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 | ||||||||||||||
| CCSD=FULL | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | ||||||||||||||
| CCSD(T) | NC NC | NC NC | NC NC | NC NC | NC NC | NC | ||||||||||||||
| CCSD(T)=FULL | 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-pVTZ | 
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -59951.3 a -59767.5 b | -60099.1 a -59918.2 b | -59970.7 a -59789.1 b | -60123.8 a -59945.5 b | NC NC | NC NC | NC NC | ||
| density functional | B3LYP | -61581.4 a -61416.9 b | -61679.2 a -61518.0 b | -61605.6 a -61441.6 b | -61710.9 a -61550.3 b | NC NC | NC NC | NC NC | ||
| PBEPBE | NC NC | |||||||||
| Moller Plesset perturbation | MP2 | -60501.5 a -60338.8 b | -61011.5 a -60842.8 b | -60593.0 a -60431.6 b | -61109.2 a -60940.4 b | NC NC | NC NC | NC NC |