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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 | H2OO | 171363090 | water oxide | ![]() |
|
| b | H2O2 | 7722841 | Hydrogen peroxide | 0.0 | ![]() |
| semi-empirical | AM1 | 19.6 a |
|---|---|---|
| PM3 | -37.9 a | |
| PM6 | 52.8 a | |
| composite | G1 | 120.8 a 0.0 b |
| G2MP2 | 120.2 a 0.0 b |
|
| G2 | 117.8 a 0.0 b |
|
| G3 | 119.7 a 0.0 b |
|
| G3B3 | 127.1 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | 124.6 a 0.0 b |
|
| CBS-Q | 119.5 a 0.0 b |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
| B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| M06-2X | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
| PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| wB97X-D | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| B97D3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
| MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||
| MP3 | 0.0 b |
0.0 b |
|||||||||||||||
| MP3=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| MP4 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
| B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| QCISD(T) | 0.0 b |
0.0 b |
|||||||||||||||
| QCISD(T)=FULL | 0.0 b |
0.0 b |
|||||||||||||||
| QCISD(TQ)=FULL | 0.0 b |
||||||||||||||||
| Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| CCSD | 0.0 b |
0.0 b |
|||||||||||||||
| CCSD=FULL | 0.0 b |
0.0 b |
|||||||||||||||
| CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
| Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
| 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* | 0.0 b |
|||||
| MP2FC// B3LYP/6-31G* | 0.0 b |
||||||
| MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| MP4// HF/6-31G* | 0.0 b |
||||||
| MP4// B3LYP/6-31G* | 0.0 b |
||||||
| MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| CCSD(T)// HF/6-31G* | 0.0 b |
||||||
| CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// B3LYP/6-31G* | 0.0 b |
||||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |