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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | AM1 | 2388 |
---|---|---|
PM3 | 2234 | |
PM6 | 2265 | |
composite | G2 | 1982 |
G3 | 1982 | |
G3B3 | 2160 | |
G3MP2 | 1982 | |
G4 | 2143 | |
CBS-Q | 1992 | |
molecular mechanics | DREIDING | 1958 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1640 | 1899 | 1640 | 1921 | 1685 | 1684 | 2023 | ||
ROHF | 2456 | |||||||||
density functional | BLYP | 2075 | ||||||||
B1B95 | 2043 | 2181 | 2183 | |||||||
B3LYP | 1996 | 2118 | 1984 | 2087 | 2034 | 2032 | 2155 | |||
B3LYPultrafine | 2155 | |||||||||
B3PW91 | 2167 | |||||||||
mPW1PW91 | 2185 | |||||||||
M06-2X | 2245 | |||||||||
PBEPBE | 2094 | |||||||||
PBEPBEultrafine | 2094 | |||||||||
PBE1PBE | 2184 | |||||||||
HSEh1PBE | 2184 | |||||||||
TPSSh | 2131 | |||||||||
wB97X-D | 2015 | 2152 | 2015 | 2141 | 2074 | 2073 | 2185 | |||
B97D3 | 2096 | |||||||||
Moller Plesset perturbation | MP2 | 2329 | 2774 | 2385 | 2793 | 2442 | 2444 | 2897 | ||
MP2=FULL | 2902 | |||||||||
ROMP2 | 1815 | |||||||||
MP3 | 2711 | |||||||||
MP3=FULL | 2717 | |||||||||
MP4 | 2720 | |||||||||
MP4=FULL | 2726 | |||||||||
B2PLYP | 2083 | |||||||||
B2PLYP=FULL | 2084 | |||||||||
B2PLYP=FULLultrafine | 2084 | |||||||||
Configuration interaction | CID | 2641 | ||||||||
CISD | 2447 | |||||||||
Quadratic configuration interaction | QCISD | 2180 | ||||||||
QCISD(T) | 2108 | |||||||||
QCISD(T)=FULL | 2113 | |||||||||
QCISD(TQ) | 2001 | |||||||||
QCISD(TQ)=FULL | 2007 | |||||||||
Coupled Cluster | CCD | 2698 | ||||||||
CCSD | 2162 | |||||||||
CCSD=FULL | 2170 | |||||||||
CCSD(T) | 2118 | |||||||||
CCSD(T)=FULL | 2126 |
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