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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers | |
| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | H3PO | 13840409 | Phosphine oxide | ![]() |
|
| b | H2POH | 25756870 | Phosphinous acid | ![]() |
| semi-empirical | PM3 | -220.2 a -270.8 b |
|---|---|---|
| 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 | cc-pV(T+d)Z | aug-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 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 |
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 |
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 |
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 |
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 |
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 |
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 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 |
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 |
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 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 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 | cc-pV(T+d)Z | aug-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 |
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 |
NC NC |
NC NC |
NC | |||
| MP3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||||||
| MP3=FULL | 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 NC |
NC NC |
NC NC |
NC NC |
NC | ||||||||||||
| MP4=FULL | 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 |
NC NC |
NC | ||||||||||||||
| CISD | 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 | aug-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 |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||
| QCISD(T) | NC NC |
NC NC |
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 |
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 |
NC NC |
NC | ||||||||||||
| CCSD=FULL | NC NC |
NC NC |
NC 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 NC |
NC NC |
NC NC |
NC NC |
NC | ||||||||||||
| CCSD(T)=FULL | 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 | aug-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 | -61960.4 a -62061.4 b |
-62331.3 a -62275.3 b |
-61990.7 a -62081.6 b |
-62344.4 a -62286.9 b |
NC NC |
NC NC |
NC NC |
||
| density functional | B3LYP | -63403.5 a -63471.6 b |
-63680.4 a -63631.5 b |
-63431.4 a -63488.5 b |
-63699.5 a -63646.5 b |
NC NC |
NC NC |
NC NC |
||
| PBEPBE | NC NC |
|||||||||
| Moller Plesset perturbation | MP2 | -62436.4 a -62512.6 b |
-63077.1 a -63020.4 b |
-62524.1 a -62584.1 b |
-63137.6 a -63075.4 b |
NC NC |
NC NC |
NC NC |