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 |
H2O3 | Hydrogen trioxide |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 23.61 | 22.91 | 22.91 | 24.71 | 25.61 | 25.61 | 25.71 | 25.81 | 25.91 | 25.61 | 25.81 | 25.71 | 25.91 | 26.11 | 25.51 | 26.01 | 26.01 | |
density functional | LSDA | 24.81 | 24.11 | 24.11 | 25.61 | 25.91 | 26.01 | 26.21 | 26.21 | 26.31 | 26.11 | 26.51 | 26.21 | 26.21 | 26.11 | 26.21 | |||
BLYP | 24.61 | 24.51 | 24.51 | 25.91 | 26.61 | 26.21 | 26.41 | 26.31 | 26.51 | 26.31 | 26.71 | 26.41 | 26.61 | ||||||
B1B95 | 23.81 | 23.01 | 23.01 | 24.61 | 25.51 | 25.51 | 25.71 | 25.71 | 25.81 | 25.61 | 25.91 | 25.71 | 25.91 | 25.51 | 25.91 | ||||
B3LYP | 23.81 | 23.41 | 23.41 | 24.91 | 25.71 | 25.71 | 25.91 | 25.91 | 26.01 | 25.81 | 26.11 | 25.81 | 26.01 | 26.11 | 25.81 | 26.11 | |||
B3LYPultrafine | 25.71 | 25.81 | 26.01 | 25.81 | 26.11 | ||||||||||||||
B3PW91 | 24.01 | 23.61 | 23.61 | 25.01 | 25.81 | 25.81 | 25.91 | 26.01 | 26.11 | 25.91 | 26.21 | 26.01 | 26.11 | ||||||
mPW1PW91 | 23.91 | 23.31 | 23.31 | 24.81 | 25.71 | 25.71 | 25.81 | 25.91 | 26.01 | 25.71 | 26.11 | 25.91 | 26.01 | 25.71 | 26.01 | ||||
M06-2X | 23.21 | 22.31 | 22.41 | 24.11 | 25.01 | 25.01 | 25.21 | 25.21 | 25.31 | 25.11 | 25.41 | 25.11 | 25.41 | 25.11 | 25.41 | ||||
PBEPBE | 24.81 | 24.51 | 24.51 | 25.71 | 26.21 | 26.21 | 26.41 | 26.41 | 26.51 | 26.21 | 26.71 | 26.41 | 26.51 | 26.31 | 26.61 | ||||
PBEPBEultrafine | 26.21 | 26.41 | 26.51 | 26.31 | 26.61 | ||||||||||||||
PBE1PBE | 23.81 | 23.21 | 23.21 | 24.81 | 25.71 | 25.71 | 25.81 | 25.91 | 26.01 | 25.71 | 26.11 | 25.91 | 26.01 | 25.71 | 26.01 | ||||
HSEh1PBE | 23.81 | 23.31 | 23.31 | 24.81 | 25.71 | 25.71 | 25.81 | 25.91 | 26.01 | 25.71 | 26.11 | 25.91 | 26.01 | 25.71 | 26.01 | ||||
TPSSh | 25.31 | 25.41 | 25.01 | 25.61 | |||||||||||||||
wB97X-D | 24.21 | 24.51 | 24.51 | 24.71 | 24.81 | 24.51 | 24.71 | 24.71 | |||||||||||
B97D3 | 26.21 | 26.31 | 26.41 | 26.61 | 26.21 | 26.81 | 26.61 | 26.61 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 22.61 | 21.21 | 21.21 | 22.81 | 23.91 | 24.41 | 24.71 | 24.11 | 25.21 | 24.51 | 25.21 | 24.91 | 25.01 | 25.11 | 24.41 | 25.01 | ||
MP2=FULL | 22.61 | 21.21 | 21.21 | 22.81 | 24.41 | 24.41 | 24.61 | 25.21 | 25.21 | 24.51 | 25.31 | 24.91 | 25.01 | 25.11 | 24.41 | 25.01 | |||
MP3 | 24.41 | 23.31 | |||||||||||||||||
MP3=FULL | 23.31 | 23.51 | |||||||||||||||||
MP4 | 21.31 | 24.41 | 25.11 | 25.11 | 24.81 | 25.01 | 24.41 | 25.01 | |||||||||||
MP4=FULL | 21.31 | 24.41 | 25.11 | 24.81 | 25.01 | 24.41 | 25.11 | ||||||||||||
Configuration interaction | CID | 22.11 | 22.11 | 23.81 | 24.81 | 25.41 | |||||||||||||
CISD | 22.31 | 22.31 | 23.91 | 24.91 | 25.41 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 22.01 | 22.01 | 23.71 | 24.71 | 24.71 | 24.91 | 25.21 | 25.31 | 24.81 | 25.31 | 25.01 | 25.31 | 24.71 | 25.21 | ||||
QCISD(T) | 24.61 | 25.31 | 24.81 | 25.11 | 24.51 | 25.11 | |||||||||||||
Coupled Cluster | CCD | 21.51 | 21.51 | 23.21 | 24.51 | 24.51 | 24.71 | 25.11 | 25.21 | 24.61 | 25.11 | 24.81 | 25.11 | 24.51 | 25.11 | ||||
CCSD | 24.61 | 25.21 | 24.91 | 25.21 | 25.31 | 24.61 | 25.21 | ||||||||||||
CCSD=FULL | 24.61 | 25.31 | 24.91 | 25.21 | 25.31 | 24.61 | 25.21 | ||||||||||||
CCSD(T) | 24.51 | 25.21 | 24.81 | 25.11 | 25.21 | 24.51 | 25.11 | ||||||||||||
CCSD(T)=FULL | 24.51 | 25.21 | 24.81 | 25.11 | 25.21 | 24.51 | 25.11 | ||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 25.61 | 25.61 | 25.51 | 25.61 | 25.51 | 25.51 | 23.71 | ||
density functional | B3LYP | 25.81 | 25.81 | 25.71 | 25.81 | 25.81 | 25.81 | 25.41 | ||
PBEPBE | 26.41 | |||||||||
Moller Plesset perturbation | MP2 | 24.41 | 24.81 | 24.01 | 24.81 | 24.01 | 24.01 | 24.11 |