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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 | 2470 |
---|---|---|
PM3 | 1607 | |
PM6 | 2736 | |
composite | G2 | 2557 |
G3 | 2557 | |
G3B3 | 2349 | |
G4 | 2345 | |
CBS-Q | 2557 | |
molecular mechanics | DREIDING | 2908 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2298 | 2489 | 2327 | 2473 | 2301 | 2311 | 2493 | ||
ROHF | 2489 | |||||||||
density functional | BLYP | 2268 | ||||||||
B1B95 | 2312 | 2377 | ||||||||
B3LYP | 2159 | 2304 | 2173 | 2296 | 2176 | 2189 | 2344 | |||
B3LYPultrafine | 2344 | |||||||||
B3PW91 | 2361 | |||||||||
mPW1PW91 | 2378 | |||||||||
M06-2X | 2428 | |||||||||
PBEPBE | 2294 | |||||||||
PBEPBEultrafine | 2294 | |||||||||
PBE1PBE | 2374 | |||||||||
HSEh1PBE | 2372 | |||||||||
TPSSh | 2372 | |||||||||
wB97X-D | 2226 | 2337 | 2245 | 2325 | 2231 | 2237 | 2367 | |||
B97D3 | 2306 | |||||||||
Moller Plesset perturbation | MP2 | 2218 | 2371 | 2242 | 2351 | 2238 | 2245 | 2440 | ||
MP2=FULL | 2449 | |||||||||
ROMP2 | 2452 | |||||||||
MP3 | 2406 | |||||||||
MP3=FULL | 2416 | |||||||||
MP4=FULL | 2393 | |||||||||
B2PLYP | 2386 | |||||||||
B2PLYP=FULL | 2389 | |||||||||
B2PLYP=FULLultrafine | 2389 | |||||||||
Configuration interaction | CID | 2404 | ||||||||
CISD | 2401 | |||||||||
Quadratic configuration interaction | QCISD | 2381 | ||||||||
QCISD(T) | 2366 | |||||||||
QCISD(T)=FULL | 2374 | |||||||||
QCISD(TQ) | 2362 | |||||||||
QCISD(TQ)=FULL | 2371 | |||||||||
Coupled Cluster | CCD | 2390 | ||||||||
CCSD | 2383 | |||||||||
CCSD=FULL | 2392 | |||||||||
CCSD(T) | 2366 | |||||||||
CCSD(T)=FULL | 2375 |
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