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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 | ![]() |
|
| b | CHNH2 | 35430172 | aminomethylene | ![]() |
| semi-empirical | AM1 | 182.7 a |
|---|---|---|
| PM3 | 88.2 a | |
| MNDOd | 82.4 a | |
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G3MP2 | NC | |
| G4 | NC NC |
|
| CBS-Q | NC NC |
|
| molecular mechanics | MM3 | 138.0 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 | cc-pV(T+d)Z | 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 |
NC |
NC | NC |
NC |
| density functional | LSDA | 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 |
|||
| B1B95 | 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 |
|
| 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 |
|||
| mPW1PW91 | 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 |
||||
| PBEPBE | 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 |
||||
| HSEh1PBE | 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 |
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 | cc-pV(T+d)Z | 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 |
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 |
||
| 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 |
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 |
NC |
||||||||||||
| B2PLYP | NC |
NC |
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 |
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 | cc-pV(T+d)Z | 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 |
NC |
||||
| QCISD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
| QCISD(T)=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
| Coupled Cluster | CCD | 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 |
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 |
NC |
NC |
||||||
| CCSD(T)=FULL | 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 | cc-pV(T+d)Z | 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 | -43982.2 b |
-44083.1 b |
-43993.6 b |
-44099.3 b |
NC |
NC |
NC |
||
| density functional | BLYP | NC |
||||||||
| B1B95 | -45303.0 a | NC |
||||||||
| B3LYP | -45174.2 b |
-45241.9 b |
-45189.4 b |
-45262.5 b |
NC |
NC |
NC |
|||
| B3LYPultrafine | NC |
|||||||||
| B3PW91 | NC |
|||||||||
| mPW1PW91 | NC |
|||||||||
| M06-2X | NC |
|||||||||
| PBEPBE | NC |
|||||||||
| PBEPBEultrafine | NC |
|||||||||
| PBE1PBE | NC |
|||||||||
| HSEh1PBE | NC |
|||||||||
| TPSSh | NC |
|||||||||
| wB97X-D | -45175.9 b |
-45247.0 b |
-45190.2 b |
-45266.1 b |
NC |
NC |
NC |
|||
| B97D3 | NC |
|||||||||
| Moller Plesset perturbation | MP2 | -44424.9 b |
-44776.0 b |
-44487.8 b |
-44841.0 b |
NC |
NC |
NC |
||
| MP2=FULL | NC |
|||||||||
| MP3 | NC |
|||||||||
| MP3=FULL | NC |
|||||||||
| MP4 | 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 |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | NC | |||||
| MP2FC// B3LYP/6-31G* | NC | ||||||
| MP2FC// MP2FC/6-31G* | NC | NC | NC | NC | |||
| MP4// HF/6-31G* | NC | ||||||
| MP4// B3LYP/6-31G* | NC | ||||||
| MP4// MP2/6-31G* | NC | NC | |||||
| Coupled Cluster | CCSD// HF/6-31G* | NC | NC | NC | NC | NC | NC |
| CCSD(T)// HF/6-31G* | NC | ||||||
| CCSD// B3LYP/6-31G* | NC | NC | NC | NC | NC | ||
| CCSD(T)// B3LYP/6-31G* | NC | ||||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC | NC | |||||
| CCSD// MP2FC/6-31G* | NC | NC | NC | NC | NC | ||
| CCSD(T)// MP2FC/6-31G* | NC | NC | NC | NC |