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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 |
---|---|
DS | Mercapto-d |
semi-empirical | PM6 | 1 0.001 |
---|---|---|
composite | G3B3 | 1 0.014 |
G4 | 1 0.010 | |
molecular mechanics | DREIDING | 1 0.019 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.018 | 1 0.010 | 1 0.020 | 1 0.011 | 1 0.010 | 1 0.009 | 1 0.005 | 1 0.011 | 1 0.003 | 1 0.002 | 1 0.008 | 1 0.002 | 1 0.007 | ||||
ROHF | 1 0.010 | 1 0.010 | 1 0.010 | 1 0.009 | 1 0.009 | 1 0.005 | 1 0.003 | 1 0.007 | ||||||||||
density functional | BLYP | 1 0.055 | 1 0.025 | 1 0.061 | 1 0.027 | 1 0.025 | 1 0.025 | 1 0.029 | 1 0.035 | 1 0.020 | ||||||||
B1B95 | 1 0.004 | |||||||||||||||||
B3LYP | 1 0.042 | 1 0.013 | 1 0.047 | 1 0.014 | 1 0.013 | 1 0.013 | 1 0.017 | 1 0.010 | 1 0.015 | 1 0.023 | 1 0.009 | 1 0.022 | ||||||
B3LYPultrafine | 1 0.009 | |||||||||||||||||
B3PW91 | 1 0.040 | 1 0.011 | 1 0.043 | 1 0.012 | 1 0.010 | 1 0.010 | 1 0.015 | 1 0.020 | 1 0.009 | 1 0.009 | ||||||||
mPW1PW91 | 1 0.036 | 1 0.009 | 1 0.007 | 1 0.007 | 1 0.012 | 1 0.018 | 1 0.006 | |||||||||||
M06-2X | 1 0.003 | 1 0.006 | 1 0.003 | 1 0.001 | 1 0.003 | 1 0.003 | ||||||||||||
PBEPBE | 1 0.015 | |||||||||||||||||
PBE1PBE | 1 0.009 | |||||||||||||||||
HSEh1PBE | 1 0.037 | 1 0.010 | 1 0.009 | 1 0.008 | ||||||||||||||
TPSSh | 1 0.011 | 1 0.010 | 1 0.008 | 1 0.009 | ||||||||||||||
wB97X-D | 1 0.009 | 1 0.009 | 1 0.008 | 1 0.009 | 1 0.011 | 1 0.008 | 1 0.006 | 1 0.006 | ||||||||||
B97D3 | 1 0.041 | 1 0.018 | 1 0.015 | 1 0.015 | 1 0.008 | 1 0.017 | 1 0.011 | 1 0.011 | 1 0.011 | |||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.036 | 1 0.002 | 1 0.041 | 1 0.005 | 1 0.005 | 1 0.005 | 1 0.006 | 1 0.001 | 1 0.001 | 1 0.011 | 1 0.001 | 1 0.004 | 1 0.013 | 1 0.000 | |||
MP2=FULL | 1 0.036 | 1 0.005 | 1 0.006 | 1 0.006 | 1 0.006 | 1 0.003 | 1 0.010 | 1 0.004 | 1 0.006 | |||||||||
MP3 | 1 0.003 | |||||||||||||||||
MP3=FULL | 1 0.010 | 1 0.004 | ||||||||||||||||
MP4 | 1 0.046 | 1 0.013 | 1 0.016 | 1 0.004 | ||||||||||||||
B2PLYP | 1 0.009 | 1 0.004 | 1 0.004 | 1 0.004 | ||||||||||||||
B2PLYP=FULLultrafine | 1 0.008 | 1 0.016 | 1 0.003 | 1 0.003 | ||||||||||||||
Configuration interaction | CID | 1 0.009 | 1 0.012 | 1 0.000 | ||||||||||||||
CISD | 1 0.049 | 1 0.010 | 1 0.001 | |||||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.050 | 1 0.055 | 1 0.014 | 1 0.000 | 1 0.000 | 1 0.016 | 1 0.004 | 1 0.017 | 1 0.003 | 1 0.004 | |||||||
QCISD(T) | 1 0.014 | 1 0.000 | 1 0.002 | 1 0.018 | 1 0.018 | 1 0.005 | ||||||||||||
Coupled Cluster | CCD | 1 0.047 | 1 0.013 | 1 0.001 | 1 0.001 | 1 0.015 | 1 0.016 | 1 0.003 | ||||||||||
CCSD | 1 0.014 | 1 0.000 | 1 0.000 | 1 0.015 | 1 0.004 | 1 0.017 | 1 0.003 | 1 0.004 | ||||||||||
CCSD=FULL | 1 0.013 | 1 0.001 | 1 0.000 | 1 0.001 | ||||||||||||||
CCSD(T) | 1 0.001 | 1 0.002 | 1 0.018 | 1 0.018 | 1 0.005 | |||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.031 | 1 0.001 | 1 0.034 | 1 0.001 | 1 0.023 | 1 0.018 | 1 0.011 | ||
density functional | B3LYP | 1 0.059 | 1 0.026 | 1 0.061 | 1 0.024 | 1 0.049 | 1 0.042 | 1 0.006 | ||
PBEPBE | 1 0.016 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.051 | 1 0.016 | 1 0.054 | 1 0.014 | 1 0.040 | 1 0.036 | 1 0.005 |