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 |
C4H8O2 | Ethyl acetate |
C5H10O | 2-Butanone, 3-methyl- |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 52.72 | 54.02 | 54.02 | 53.72 | 53.12 | 53.12 | 72.51 | 53.02 | 53.02 | 53.02 | 52.92 | 72.31 | 53.02 | 52.92 | 72.11 | 52.92 | 52.92 | 72.11 | 72.21 | 52.92 |
density functional | LSDA | 52.82 | 54.12 | 54.12 | 53.52 | 53.02 | 52.92 | 52.92 | 53.02 | 53.02 | 52.82 | 72.31 | 53.02 | 52.92 | 52.92 | 72.21 | |||||
BLYP | 53.22 | 54.32 | 74.71 | 53.72 | 53.12 | 53.22 | 53.02 | 72.71 | 53.22 | 53.12 | 72.31 | 72.51 | 53.22 | 53.02 | 53.22 | 72.41 | 72.51 | 72.41 | |||
B1B95 | 52.82 | 54.22 | 54.22 | 53.62 | 53.02 | 53.02 | 52.92 | 53.02 | 53.02 | 52.92 | 72.21 | 72.31 | 53.02 | 52.92 | 52.92 | 72.21 | 72.21 | 72.21 | |||
B3LYP | 53.02 | 74.41 | 54.22 | 53.62 | 72.61 | 53.02 | 52.92 | 53.02 | 72.61 | 53.02 | 52.92 | 52.92 | 53.12 | 72.41 | 72.21 | 72.41 | 52.92 | 72.21 | 72.41 | 72.21 | |
B3LYPultrafine | 74.41 | 53.12 | 72.51 | 72.41 | 72.51 | 72.41 | 72.21 | 72.41 | 72.51 | 72.41 | 72.41 | 52.92 | 72.41 | 72.21 | |||||||
B3PW91 | 72.41 | 54.12 | 54.12 | 53.52 | 53.02 | 52.92 | 72.31 | 52.92 | 72.51 | 52.92 | 72.11 | 72.21 | 53.02 | 52.82 | 52.92 | 72.11 | 72.21 | 72.11 | |||
mPW1PW91 | 72.41 | 54.12 | 74.41 | 53.62 | 53.02 | 53.02 | 52.92 | 52.92 | 53.02 | 52.92 | 72.11 | 72.21 | 52.92 | 72.21 | 52.92 | 72.11 | 72.31 | 72.11 | |||
M06-2X | 72.51 | 74.51 | 54.22 | 73.51 | 53.12 | 72.71 | 72.71 | 72.81 | 72.81 | 72.51 | 72.51 | 72.61 | 72.71 | 72.51 | 72.61 | 72.51 | 72.61 | 72.51 | |||
PBEPBE | 72.71 | 74.71 | 74.71 | 73.41 | 53.12 | 53.12 | 53.02 | 53.12 | 53.12 | 53.02 | 72.21 | 72.41 | 53.12 | 53.02 | 72.41 | 72.31 | 72.41 | 72.31 | |||
PBEPBEultrafine | 74.71 | 53.12 | 72.51 | 72.41 | 72.61 | 72.41 | 72.21 | 72.41 | 72.61 | 72.41 | 72.41 | 72.31 | 72.41 | 72.31 | |||||||
PBE1PBE | 72.51 | 74.51 | 74.51 | 73.31 | 53.02 | 72.51 | 72.41 | 72.51 | 72.51 | 72.31 | 72.11 | 72.31 | 72.41 | 72.21 | 72.31 | 72.11 | 72.31 | 72.11 | |||
HSEh1PBE | 72.51 | 54.12 | 74.41 | 73.31 | 52.92 | 72.51 | 52.92 | 72.51 | 72.51 | 72.31 | 72.11 | 72.31 | 72.41 | 52.82 | 72.31 | 72.11 | 72.31 | 72.21 | |||
TPSSh | 72.71 | 75.01 | 75.01 | 73.71 | 53.32 | 72.81 | 53.22 | 72.81 | 72.91 | 53.22 | 72.51 | 72.61 | 72.81 | 53.12 | 72.51 | 72.71 | 72.51 | 72.51 | 72.61 | 72.51 | |
wB97X-D | 72.41 | 74.21 | 54.02 | 73.31 | 53.12 | 72.51 | 53.12 | 72.51 | 53.12 | 72.41 | 72.21 | 52.92 | 53.12 | 52.92 | 72.21 | 72.41 | 52.92 | 72.21 | 72.41 | 72.21 | |
B97D3 | 72.81 | 54.32 | 74.61 | 73.41 | 53.12 | 72.61 | 53.12 | 72.61 | 53.12 | 72.51 | 52.92 | 52.92 | 72.61 | 53.02 | 72.31 | 72.51 | 52.92 | 72.31 | 72.51 | 72.31 | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 72.51 | 54.62 | 54.62 | 54.12 | 53.62 | 53.52 | 53.42 | 53.42 | 53.42 | 73.31 | 73.01 | 72.91 | 53.42 | 73.01 | 73.01 | 73.11 | 73.01 | 73.01 | 73.11 | 73.01 |
MP2=FULL | 72.51 | 75.01 | 75.01 | 74.01 | 53.62 | 73.21 | 73.21 | 53.42 | 73.01 | 73.31 | 72.91 | 72.81 | 73.11 | 72.91 | 72.91 | 73.11 | 72.91 | 72.91 | 73.11 | 73.01 | |
MP3 | 53.52 | 53.32 | 72.51 | 72.81 | 72.61 | ||||||||||||||||
MP3=FULL | 53.42 | 53.32 | 72.51 | 72.81 | 72.61 | ||||||||||||||||
MP4 | 75.01 | 73.31 | 73.11 | 72.91 | 73.11 | 73.01 | 73.21 | ||||||||||||||
MP4=FULL | 75.01 | 73.31 | 73.01 | 73.11 | |||||||||||||||||
B2PLYP | 72.61 | 74.71 | 74.71 | 73.61 | 53.22 | 72.81 | 72.71 | 72.81 | 72.81 | 72.81 | 72.61 | 72.61 | 72.81 | 53.12 | 72.71 | 72.61 | 72.71 | 72.61 | |||
B2PLYP=FULL | 72.61 | 74.71 | 74.71 | 73.61 | 72.91 | 72.81 | 72.71 | 72.81 | 72.81 | 72.81 | 72.51 | 72.61 | 72.81 | 72.61 | 72.71 | 72.61 | 72.71 | 72.61 | |||
B2PLYP=FULLultrafine | 72.61 | 74.71 | 74.71 | 73.61 | 53.32 | 72.81 | 72.71 | 72.81 | 72.81 | 72.81 | 72.51 | 72.61 | 72.81 | 72.61 | 72.71 | 72.61 | 72.71 | 72.61 | |||
Configuration interaction | CID | 74.41 | 74.41 | 73.51 | 72.91 | 72.61 | |||||||||||||||
CISD | 74.51 | 74.51 | 73.61 | 72.91 | 72.61 | ||||||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 74.81 | 74.81 | 73.91 | 73.21 | 73.11 | 73.01 | 72.91 | 72.91 | 73.01 | 72.71 | 72.91 | 72.71 | 72.91 | 72.71 | ||||||
QCISD(T) | 73.31 | 72.81 | 73.01 | ||||||||||||||||||
QCISD(T)=FULL | 73.31 | 73.11 | 73.01 | ||||||||||||||||||
Coupled Cluster | CCD | 74.71 | 74.71 | 73.71 | 73.11 | 73.01 | 72.91 | 72.81 | 72.81 | 73.01 | 72.61 | 72.81 | 72.61 | 72.81 | 72.61 | ||||||
CCSD | 73.11 | 72.61 | 72.91 | 72.71 | |||||||||||||||||
CCSD=FULL | 72.61 | 72.91 | 72.71 | 72.81 | |||||||||||||||||
CCSD(T) | 73.31 | 73.01 | |||||||||||||||||||
CCSD(T)=FULL | 73.21 | 72.71 | 73.01 | ||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 53.72 | 53.22 | 53.62 | 53.12 | 53.52 | 53.52 | 52.92 | ||
density functional | BLYP | 72.41 | ||||||||
B1B95 | 19.21 | 18.91 | 72.21 | |||||||
B3LYP | 53.82 | 53.32 | 53.62 | 53.12 | 53.42 | 53.52 | 53.02 | |||
B3LYPultrafine | 72.31 | |||||||||
B3PW91 | 72.11 | |||||||||
mPW1PW91 | 72.11 | |||||||||
M06-2X | 72.51 | |||||||||
PBEPBE | 52.92 | |||||||||
PBEPBEultrafine | 72.31 | |||||||||
PBE1PBE | 72.21 | |||||||||
HSEh1PBE | 72.21 | |||||||||
TPSSh | 72.51 | |||||||||
wB97X-D | 73.51 | 72.91 | 73.31 | 72.71 | 73.21 | 73.21 | 72.21 | |||
B97D3 | 72.31 | |||||||||
Moller Plesset perturbation | MP2 | 54.32 | 53.82 | 54.32 | 53.82 | 54.22 | 54.22 | 53.32 | ||
MP2=FULL | 72.91 | |||||||||
B2PLYP | 72.61 | |||||||||
B2PLYP=FULL | 72.61 | |||||||||
B2PLYP=FULLultrafine | 72.61 |