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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 | CH3OO | 2143580 | methylperoxy radical | ![]() |
|
| b | CH2OOH | 9000344 | CH2OOH radical | ![]() |
| semi-empirical | PM3 | 122.0 a -143.0 b |
|---|---|---|
| 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 |
| 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 | cc-pV(T+d)Z | 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 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 | |||||
| density functional | LSDA | 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 | |||||||
| B1B95 | 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 | ||||
| B3LYPultrafine | 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 | |||||||
| 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 | |||||
| M06-2X | NC | NC | ||||||||||||||||||
| PBEPBE | NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
| PBEPBEultrafine | NC | |||||||||||||||||||
| PBE1PBE | NC | |||||||||||||||||||
| HSEh1PBE | 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 |
||||||||||||
| 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 | cc-pV(T+d)Z | 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 | |||
| 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 | |||||
| ROMP2 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| MP3 | NC |
NC | ||||||||||||||||||
| MP3=FULL | NC NC |
NC NC |
||||||||||||||||||
| MP4 | NC | NC NC |
NC NC |
NC |
||||||||||||||||
| B2PLYP | NC | NC | NC | NC NC |
||||||||||||||||
| B2PLYP=FULL | NC | NC | NC | |||||||||||||||||
| Configuration interaction | CID | NC | NC | NC | NC NC |
NC NC |
||||||||||||||
| CISD | 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 | cc-pV(T+d)Z | 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 |
||||||
| QCISD(T) | 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 |
||||||
| CCSD | NC 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||
| density functional | B1B95 | NC | NC | |||||||
| B3LYP | NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
|||
| PBEPBE | NC | |||||||||
| Moller Plesset perturbation | MP2 | NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | NC | NC | NC | ||
| MP2FC// B3LYP/6-31G* | NC | NC | NC | NC | ||
| MP2FC// MP2FC/6-31G* | NC | NC | NC | |||
| MP4// HF/6-31G* | NC | |||||
| MP4// B3LYP/6-31G* | NC | |||||
| MP4// MP2/6-31G* | NC | |||||
| Coupled Cluster | CCSD// B3LYP/6-31G* | NC | ||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC | NC | ||||
| CCSD// MP2FC/6-31G* | NC | |||||
| CCSD(T)// MP2FC/6-31G* | NC |