Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
HPO | Hydrogen phosphorus oxide |
HPO+ | Hydrogen phosphorus oxide cation |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.21 | 1.31 | 2.81 | 0.41 | 0.81 | 0.51 | 0.61 | 0.51 | 0.31 | 0.31 | 0.31 | 0.11 | 0.31 | 0.71 | 0.01 | 0.21 | 0.41 | 0.01 | ||
density functional | LSDA | 5.01 | 0.71 | 2.21 | 1.51 | 0.81 | 0.81 | 0.71 | 0.41 | 0.31 | 0.01 | 0.41 | 0.71 | 1.81 | |||||||
BLYP | 0.51 | 2.31 | 1.51 | 2.31 | 1.11 | 0.41 | 0.81 | 0.71 | 0.41 | 0.11 | 0.21 | 1.31 | |||||||||
B1B95 | 5.41 | 1.61 | 2.51 | 0.41 | 0.51 | 0.71 | 0.21 | 0.21 | 0.11 | 0.61 | 0.71 | 1.61 | |||||||||
B3LYP | 5.41 | 0.11 | 1.91 | 2.21 | 0.81 | 0.81 | 0.41 | 0.51 | 0.21 | 0.41 | 0.71 | 0.31 | 0.41 | 0.31 | 1.31 | 0.61 | 0.41 | 0.01 | |||
B3LYPultrafine | 0.81 | 0.41 | 1.31 | 0.81 | |||||||||||||||||
B3PW91 | 0.11 | 1.81 | 2.31 | 0.71 | 0.71 | 0.51 | 0.41 | 0.11 | 0.41 | 0.41 | 1.41 | ||||||||||
mPW1PW91 | 1.31 | 0.31 | 2.41 | 0.61 | 0.61 | 0.51 | 0.31 | 0.31 | 0.01 | 0.51 | 0.51 | 1.41 | |||||||||
M06-2X | 1.01 | 0.11 | |||||||||||||||||||
PBEPBE | 0.51 | 0.91 | 0.91 | 0.61 | 0.61 | 0.61 | 0.11 | 0.21 | 0.41 | 0.81 | |||||||||||
PBEPBEultrafine | 1.21 | ||||||||||||||||||||
PBE1PBE | 0.61 | ||||||||||||||||||||
HSEh1PBE | 0.21 | 0.61 | 0.51 | 0.51 | |||||||||||||||||
TPSSh | 1.61 | 0.11 | 0.21 | 0.61 | |||||||||||||||||
wB97X-D | 3.31 | 1.11 | 0.51 | 0.41 | 1.01 | 0.51 | 0.91 | 1.11 | |||||||||||||
B97D3 | 2.91 | 2.01 | 0.21 | 1.31 | 0.41 | 0.51 | 0.11 | 0.51 | |||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.61 | 2.11 | 2.31 | 2.41 | 0.81 | 0.51 | 1.71 | 0.51 | 0.31 | 0.91 | 0.21 | 0.31 | 1.41 | 0.71 | 0.01 | |||||
MP2=FULL | 0.61 | 0.91 | 0.81 | 0.51 | 0.71 | 0.31 | 1.41 | 0.11 | |||||||||||||
MP3 | 0.11 | 0.71 | |||||||||||||||||||
MP3=FULL | 0.71 | 0.81 | |||||||||||||||||||
MP4 | 0.91 | 0.11 | |||||||||||||||||||
B2PLYP | 0.91 | 0.21 | |||||||||||||||||||
Configuration interaction | CID | 0.41 | 0.31 | ||||||||||||||||||
CISD | 0.51 | ||||||||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.61 | 0.51 | 0.41 | 0.31 | 0.31 | |||||||||||||||
QCISD(T) | 0.61 | 0.41 | |||||||||||||||||||
Coupled Cluster | CCD | 0.31 | 0.21 | 0.61 | |||||||||||||||||
CCSD | 0.41 | 66.81 | |||||||||||||||||||
CCSD(T) | 14.71 | 0.51 | 0.41 | ||||||||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.31 | 0.61 | 3.01 | 0.31 | 2.91 | 2.71 | 0.71 | ||
density functional | B1B95 | 3.11 | 0.91 | |||||||
B3LYP | 3.11 | 0.91 | 2.81 | 0.51 | 2.51 | 2.41 | 0.51 | |||
PBEPBE | 0.41 | |||||||||
Moller Plesset perturbation | MP2 | 3.71 | 1.01 | 3.21 | 0.61 | 2.81 | 2.51 | 0.11 |