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 |
MgOH | magnesium hydroxide |
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 74.91 | 0.01 | 0.01 | 50.41 | 0.01 | 12.31 | 0.01 | 0.01 | 13.01 | |||||||||
ROHF | 13.21 | ||||||||||||||||||
density functional | LSDA | 80.31 | 0.01 | 53.31 | 51.71 | 38.61 | 40.51 | 41.41 | 40.11 | 46.31 | 41.71 | 36.61 | |||||||
BLYP | 80.71 | 13.51 | 19.21 | 55.91 | 46.71 | 49.01 | 50.81 | 49.11 | 44.71 | ||||||||||
B1B95 | 79.61 | 0.01 | 46.91 | 44.81 | 30.51 | 27.91 | 27.91 | 33.71 | 35.41 | 33.01 | |||||||||
B3LYP | 79.51 | 0.01 | 51.81 | 49.51 | 36.81 | 38.31 | 39.51 | 32.21 | 31.51 | 42.91 | 31.81 | 14.51 | |||||||
B3LYPultrafine | 51.81 | 14.41 | |||||||||||||||||
B3PW91 | 79.71 | 49.11 | 46.41 | 33.81 | 33.41 | 34.01 | 34.91 | ||||||||||||
mPW1PW91 | 79.41 | 0.01 | 48.71 | 45.81 | 32.71 | 31.41 | 31.11 | 36.31 | 34.41 | ||||||||||
M06-2X | 14.11 | 53.11 | |||||||||||||||||
PBEPBE | 81.01 | 57.61 | 56.21 | 46.71 | 48.61 | 50.81 | 50.51 | 42.61 | 53.11 | 50.31 | |||||||||
PBEPBEultrafine | 57.51 | ||||||||||||||||||
PBE1PBE | 50.01 | ||||||||||||||||||
HSEh1PBE | 49.71 | 33.21 | 39.01 | ||||||||||||||||
TPSSh | 15.11 | 14.61 | 16.31 | 14.91 | |||||||||||||||
wB97X-D | 14.21 | 16.51 | 17.61 | 16.11 | 16.21 | 17.61 | 15.81 | 15.91 | |||||||||||
B97D3 | 17.71 | 20.51 | 19.71 | 20.01 | 17.71 | 26.91 | 19.61 | 23.31 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 80.21 | 0.01 | 0.01 | 17.71 | 35.51 | 49.31 | 16.41 | 28.01 | 16.81 | 14.21 | 14.11 | 34.71 | ||||||
MP2=FULL | 21.11 | 38.61 | 14.41 | 14.31 | 24.71 | 25.11 | |||||||||||||
MP3 | 35.11 | 14.41 | |||||||||||||||||
MP3=FULL | 14.51 | ||||||||||||||||||
MP4 | 165.51 | 27.01 | 39.51 | ||||||||||||||||
B2PLYP | 48.71 | 31.11 | 14.61 | ||||||||||||||||
Configuration interaction | CID | 33.41 | 0.01 | ||||||||||||||||
CISD | 35.91 | 10.01 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 40.71 | 8.11 | 20.11 | 31.51 | ||||||||||||||
QCISD(T) | 165.31 | 26.01 | |||||||||||||||||
Coupled Cluster | CCD | 35.91 | 7.81 | ||||||||||||||||
CCSD | 166.51 | 174.31 | |||||||||||||||||
CCSD(T) | 42.71 | 37.61 | 24.91 | 36.51 | |||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | 0.01 | 12.91 | ||||||
density functional | B1B95 | 0.01 | 24.51 | |||||||
B3LYP | 35.61 | 35.91 | 16.21 | |||||||
PBEPBE | 17.71 | |||||||||
Moller Plesset perturbation | MP2 | 0.01 | 16.61 |