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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 | 3029 |
---|---|---|
composite | G2 | 3057 |
G3 | 3057 | |
G3B3 | 2803 | |
G3MP2 | 3057R | |
G4 | 2814 | |
CBS-Q | 3047 | |
molecular mechanics | DREIDING | 2980 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3005R | 3114R | 2914R | 3058R | 2969R | 2970R | 3033R | ||
ROHF | 3043 | |||||||||
density functional | BLYP | 2726R | ||||||||
B1B95 | 2842 | 2840R | ||||||||
B3LYP | 2724R | 2821R | 2654R | 2781R | 2709R | 2708R | 2829R | |||
B3LYPultrafine | 2829R | |||||||||
B3PW91 | 2833R | |||||||||
mPW1PW91 | 2853R | |||||||||
M06-2X | 2874R | |||||||||
PBEPBE | 2730R | |||||||||
PBEPBEultrafine | 2730R | |||||||||
PBE1PBE | 2848R | |||||||||
HSEh1PBE | 2848R | |||||||||
TPSSh | 2820R | |||||||||
wB97X-D | 2776R | 2878R | 2707R | 2830R | 2754R | 2754R | 2859R | |||
B97D3 | 2743R | |||||||||
Moller Plesset perturbation | MP2 | 2826R | 2970R | 2738R | 2932R | 2791R | 2791R | 2947R | ||
MP2=FULL | 2951R | |||||||||
ROMP2 | 2951 | |||||||||
B2PLYP | 2881R | |||||||||
B2PLYP=FULL | 2880R | |||||||||
B2PLYP=FULLultrafine | 2880R | |||||||||
Configuration interaction | CID | 2899 | ||||||||
CISD | 2882 | |||||||||
Quadratic configuration interaction | QCISD | 2862 | ||||||||
QCISD(T) | 2845 | |||||||||
QCISD(T)=FULL | 2846 | |||||||||
Coupled Cluster | CCD | 2882 | ||||||||
CCSD | 2864 | |||||||||
CCSD=FULL | 2862 | |||||||||
CCSD(T) | 2845 | |||||||||
CCSD(T)=FULL | 2847 |
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