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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 |
---|---|
SeO2 | Selenium dioxide |
SeO | Selenium monoxide |
SeO3 | selenium trioxide |
semi-empirical | PM3 | 2 0.033 |
---|---|---|
PM6 | 3 0.055 | |
composite | G2 | 3 0.080 |
G3 | 3 0.084 | |
G3B3 | 3 0.047 | |
G3MP2 | 2 0.037 | |
G4 | 3 0.050 | |
CBS-Q | 3 0.075 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.040 | 3 0.041 | 3 0.042 | 3 0.035 | 2 0.050 | 3 0.096 | |||
ROHF | 1 0.056 | 1 0.055 | ||||||||
density functional | LSDA | 2 0.004 | ||||||||
BLYP | 2 0.037 | 2 0.037 | ||||||||
B1B95 | 2 0.099 | 2 0.010 | 2 0.009 | |||||||
B3LYP | 3 0.091 | 3 0.091 | 3 0.090 | 3 0.083 | 2 0.007 | 3 0.050 | ||||
B3LYPultrafine | 2 0.007 | 2 0.007 | ||||||||
B3PW91 | 2 0.002 | 2 0.002 | ||||||||
mPW1PW91 | 2 0.008 | 2 0.007 | ||||||||
M06-2X | 2 0.013 | 2 0.013 | ||||||||
PBEPBE | 2 0.024 | 3 0.044 | ||||||||
PBEPBEultrafine | 2 0.024 | 2 0.024 | ||||||||
PBE1PBE | 2 0.008 | 2 0.007 | ||||||||
HSEh1PBE | 2 0.006 | 2 0.006 | ||||||||
TPSSh | 2 0.007 | 2 0.007 | ||||||||
wB97X-D | 2 0.088 | 2 0.089 | 2 0.089 | 2 0.080 | 2 0.012 | 2 0.011 | ||||
B97D3 | 2 0.021 | 2 0.021 | ||||||||
Moller Plesset perturbation | MP2 | 3 0.088 | 3 0.089 | 3 0.089 | 3 0.082 | 2 0.009 | 3 0.051 | |||
MP2=FULL | 2 0.006 | 2 0.009 | ||||||||
ROMP2 | 1 0.020 | 1 0.021 | ||||||||
MP3 | 2 0.024 | 2 0.021 | ||||||||
MP3=FULL | 2 0.026 | 2 0.024 | ||||||||
MP4 | 2 0.029 | 1 0.042 | ||||||||
MP4=FULL | 2 0.025 | 2 0.027 | ||||||||
B2PLYP | 2 0.014 | 2 0.015 | ||||||||
B2PLYP=FULL | 2 0.013 | 2 0.014 | ||||||||
B2PLYP=FULLultrafine | 2 0.013 | 2 0.014 | ||||||||
Configuration interaction | CID | 2 0.032 | 2 0.030 | |||||||
CISD | 2 0.029 | 2 0.028 | ||||||||
Quadratic configuration interaction | QCISD | 2 0.008 | 2 0.005 | |||||||
QCISD(T) | 2 0.006 | 2 0.009 | ||||||||
QCISD(T)=FULL | 2 0.003 | 2 0.005 | ||||||||
Coupled Cluster | CCD | 2 0.019 | 2 0.016 | |||||||
CCSD | 2 0.012 | 2 0.009 | ||||||||
CCSD=FULL | 2 0.015 | 2 0.012 | ||||||||
CCSD(T) | 2 0.003 | 2 0.007 | ||||||||
CCSD(T)=FULL | 2 0.000 | 2 0.003 |