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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
ClFO3 | Perchloryl fluoride |
HOCl | hypochlorous acid |
Cl2O | Dichlorine monoxide |
OClO | Chlorine dioxide |
ClO | Monochlorine monoxide |
semi-empirical | AM1 | 3 0.115 |
---|---|---|
PM3 | 3 0.018 | |
PM6 | 5 0.086 | |
composite | G2 | 3 0.022 |
G3 | 3 0.022 | |
G3B3 | 5 0.042 | |
G3MP2 | 2 0.019 | |
G4 | 5 0.008 | |
CBS-Q | 3 0.022 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5 2.873 | 5 0.023 | 5 3.066 | 5 0.022 | 5 2.649 | 5 2.649 | 5 0.037 | ||
ROHF | 2 0.035 | |||||||||
density functional | BLYP | 3 0.035 | ||||||||
B1B95 | 5 0.201 | 5 0.040 | 3 0.025 | |||||||
B3LYP | 5 0.223 | 5 0.060 | 5 0.218 | 5 0.057 | 5 0.217 | 5 0.214 | 5 0.016 | |||
B3LYPultrafine | 3 0.012 | |||||||||
B3PW91 | 3 0.018 | |||||||||
mPW1PW91 | 3 0.022 | |||||||||
M06-2X | 3 0.027 | |||||||||
PBEPBE | 5 0.023 | |||||||||
PBEPBEultrafine | 3 0.020 | |||||||||
PBE1PBE | 3 0.023 | |||||||||
HSEh1PBE | 3 0.022 | |||||||||
TPSSh | 3 0.012 | |||||||||
wB97X-D | 3 0.182 | 3 0.036 | 3 0.178 | 3 0.034 | 3 0.179 | 3 0.175 | 3 0.024 | |||
B97D3 | 3 0.018 | |||||||||
Moller Plesset perturbation | MP2 | 4 0.184 | 5 0.052 | 5 0.192 | 5 0.050 | 4 0.180 | 5 0.190 | 5 0.021 | ||
MP2=FULL | 3 0.025 | |||||||||
ROMP2 | 2 0.029 | |||||||||
MP3 | 1 0.013 | |||||||||
MP3=FULL | 1 0.015 | |||||||||
MP4 | 1 0.006 | |||||||||
MP4=FULL | 1 0.003 | |||||||||
B2PLYP | 3 0.016 | |||||||||
B2PLYP=FULL | 3 0.017 | |||||||||
B2PLYP=FULLultrafine | 3 0.017 | |||||||||
Configuration interaction | CID | 3 0.028 | ||||||||
CISD | 3 0.026 | |||||||||
Quadratic configuration interaction | QCISD | 3 0.009 | ||||||||
QCISD(T) | 3 0.010 | |||||||||
QCISD(T)=FULL | 3 0.010 | |||||||||
Coupled Cluster | CCD | 3 0.016 | ||||||||
CCSD | 3 0.012 | |||||||||
CCSD=FULL | 3 0.015 | |||||||||
CCSD(T) | 3 0.010 | |||||||||
CCSD(T)=FULL | 3 0.010 |