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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 |
---|---|
PS | phosphorus sulfide |
semi-empirical | AM1 | 1 0.162 |
---|---|---|
PM3 | 1 0.055 | |
PM6 | 1 0.365 | |
composite | G2 | 1 0.060 |
G3 | 1 0.060 | |
G3B3 | 1 0.025 | |
G3MP2 | 1 0.060 | |
G4 | 1 0.024 | |
CBS-Q | 1 0.060 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.298 | 1 0.086 | 1 0.296 | 1 0.080 | 1 0.362 | 1 0.346 | 1 0.017 | ||
ROHF | 1 0.029 | |||||||||
density functional | BLYP | 1 0.026 | ||||||||
B1B95 | 1 0.039 | 1 0.012 | ||||||||
B3LYP | 1 0.153 | 1 0.043 | 1 0.152 | 1 0.041 | 1 0.155 | 1 0.134 | 1 0.003 | |||
B3LYPultrafine | 1 0.003 | |||||||||
B3PW91 | 1 0.004 | |||||||||
mPW1PW91 | 1 0.009 | |||||||||
M06-2X | 1 0.014 | |||||||||
PBEPBE | 1 0.015 | |||||||||
PBEPBEultrafine | 1 0.015 | |||||||||
PBE1PBE | 1 0.008 | |||||||||
HSEh1PBE | 1 0.007 | |||||||||
TPSSh | 1 0.001 | |||||||||
wB97X-D | 1 0.130 | 1 0.027 | 1 0.127 | 1 0.024 | 1 0.129 | 1 0.107 | 1 0.014 | |||
B97D3 | 1 0.012 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.213 | 1 0.055 | 1 0.202 | 1 0.062 | 1 0.212 | 1 0.181 | 1 0.031 | ||
MP2=FULL | 1 0.030 | |||||||||
ROMP2 | 1 0.001 | |||||||||
MP3=FULL | 1 0.069 | |||||||||
MP4 | 1 0.036 | |||||||||
MP4=FULL | 1 0.034 | |||||||||
B2PLYP | 1 0.006 | |||||||||
B2PLYP=FULL | 1 0.004 | |||||||||
B2PLYP=FULLultrafine | 1 0.004 | |||||||||
Configuration interaction | CID | 1 0.064 | ||||||||
CISD | 1 0.054 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.007 | ||||||||
QCISD(T) | 1 0.015 | |||||||||
QCISD(T)=FULL | 1 0.012 | |||||||||
Coupled Cluster | CCD | 1 0.066 | ||||||||
CCSD | 1 0.012 | |||||||||
CCSD=FULL | 1 0.012 | |||||||||
CCSD(T) | 1 0.017 | |||||||||
CCSD(T)=FULL | 1 0.016 |