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 |
---|---|
BS | boron sulfide |
HBS | hydrogen boron sulfide |
semi-empirical | AM1 | 2 0.118 |
---|---|---|
PM3 | 1 0.073 | |
PM6 | 2 0.017 | |
composite | G2 | 2 0.004 |
G3 | 2 0.004 | |
G3B3 | 2 0.011 | |
G3MP2 | 2 0.004 | |
G4 | 2 0.005 | |
CBS-Q | 2 0.001 |
STO-3G | 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 | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.059 | 2 0.020 | 2 0.002 | 2 0.032 | 2 0.004 | 2 0.004 | 2 0.003 | 2 0.006 | 2 0.006 | 2 0.006 | 2 0.010 | 2 0.005 | 2 0.004 | 2 0.007 | 2 0.009 | 2 0.005 | 2 0.007 | 2 0.009 | 2 0.009 | 1 0.008 | 1 0.008 | 1 0.006 | 2 0.007 |
ROHF | 1 0.020 | 1 0.004 | 1 0.007 | 1 0.007 | 1 0.007 | 1 0.009 | 1 0.000 | 1 0.011 | ||||||||||||||||
density functional | LSDA | 2 0.030 | 2 0.027 | 2 0.009 | 2 0.040 | 2 0.010 | 2 0.010 | 2 0.010 | 2 0.003 | 2 0.003 | 2 0.004 | 2 0.015 | 2 0.001 | 2 0.014 | 1 0.004 | 1 0.003 | ||||||||
BLYP | 2 0.017 | 2 0.043 | 2 0.024 | 2 0.056 | 2 0.022 | 2 0.025 | 2 0.025 | 2 0.019 | 2 0.019 | 2 0.019 | 1 0.011 | 1 0.017 | 2 0.029 | 2 0.015 | 2 0.029 | 1 0.013 | 1 0.010 | 1 0.011 | 1 0.026 | 1 0.013 | ||||
B1B95 | 2 0.037 | 1 0.002 | 2 0.006 | 2 0.037 | 2 0.004 | 2 0.006 | 2 0.005 | 2 0.002 | 2 0.002 | 2 0.003 | 1 0.006 | 1 0.000 | 2 0.011 | 2 0.002 | 2 0.010 | 1 0.003 | 1 0.006 | 1 0.005 | 1 0.008 | 1 0.003 | ||||
B3LYP | 2 0.031 | 2 0.030 | 2 0.011 | 2 0.044 | 2 0.011 | 2 0.011 | 2 0.011 | 2 0.006 | 2 0.006 | 2 0.006 | 2 0.001 | 2 0.007 | 2 0.017 | 2 0.003 | 1 0.000 | 2 0.016 | 2 0.003 | 2 0.001 | 2 0.001 | 1 0.001 | 1 0.000 | 1 0.014 | 1 0.002 | |
B3LYPultrafine | 1 0.026 | 2 0.011 | 1 0.009 | 1 0.010 | 1 0.005 | 1 0.004 | 1 0.000 | 1 0.006 | 1 0.015 | 1 0.003 | 1 0.014 | 2 0.003 | 1 0.001 | 1 0.000 | 1 0.014 | 1 0.002 | ||||||||
B3PW91 | 2 0.033 | 2 0.029 | 2 0.010 | 2 0.041 | 2 0.009 | 2 0.009 | 2 0.009 | 2 0.004 | 2 0.004 | 2 0.005 | 1 0.001 | 1 0.005 | 2 0.015 | 2 0.002 | 2 0.014 | 1 0.002 | 1 0.001 | 1 0.000 | 1 0.013 | 1 0.002 | ||||
mPW1PW91 | 2 0.037 | 2 0.027 | 2 0.008 | 2 0.038 | 2 0.006 | 2 0.006 | 2 0.006 | 2 0.002 | 2 0.002 | 2 0.002 | 1 0.003 | 1 0.003 | 2 0.012 | 2 0.000 | 2 0.012 | 1 0.000 | 1 0.003 | 1 0.002 | 1 0.011 | 1 0.000 | ||||
M06-2X | 1 0.047 | 1 0.017 | 2 0.002 | 1 0.030 | 2 0.001 | 1 0.001 | 1 0.002 | 1 0.003 | 1 0.003 | 1 0.003 | 2 0.007 | 1 0.002 | 1 0.007 | 1 0.004 | 1 0.007 | 1 0.005 | 1 0.007 | 1 0.007 | 1 0.007 | 1 0.005 | ||||
PBEPBE | 2 0.021 | 2 0.040 | 1 0.018 | 1 0.047 | 2 0.021 | 2 0.021 | 2 0.021 | 2 0.016 | 2 0.016 | 2 0.016 | 2 0.010 | 1 0.015 | 2 0.026 | 2 0.013 | 1 0.024 | 1 0.011 | 1 0.011 | 1 0.009 | 1 0.010 | 1 0.023 | 1 0.011 | |||
PBEPBEultrafine | 1 0.035 | 2 0.020 | 1 0.019 | 1 0.019 | 1 0.014 | 1 0.013 | 1 0.009 | 1 0.015 | 1 0.024 | 1 0.011 | 1 0.024 | 1 0.011 | 1 0.009 | 1 0.010 | 1 0.023 | 1 0.011 | ||||||||
PBE1PBE | 1 0.040 | 1 0.006 | 1 0.006 | 1 0.036 | 2 0.007 | 1 0.006 | 1 0.007 | 1 0.003 | 1 0.002 | 1 0.002 | 1 0.002 | 1 0.003 | 1 0.012 | 1 0.001 | 1 0.012 | 1 0.001 | 1 0.002 | 1 0.001 | 1 0.012 | 1 0.001 | ||||
HSEh1PBE | 1 0.039 | 2 0.028 | 1 0.006 | 1 0.036 | 2 0.007 | 1 0.007 | 2 0.007 | 1 0.003 | 1 0.003 | 1 0.002 | 1 0.002 | 1 0.004 | 1 0.013 | 2 0.001 | 1 0.012 | 1 0.001 | 1 0.002 | 1 0.001 | 1 0.012 | 1 0.001 | ||||
TPSSh | 1 0.034 | 1 0.030 | 1 0.011 | 1 0.041 | 2 0.012 | 1 0.011 | 2 0.012 | 1 0.007 | 1 0.007 | 2 0.008 | 1 0.003 | 1 0.008 | 1 0.017 | 2 0.006 | 1 0.003 | 1 0.017 | 1 0.005 | 1 0.003 | 1 0.003 | 1 0.003 | 1 0.017 | 1 0.005 | ||
wB97X-D | 1 0.041 | 1 0.020 | 2 0.007 | 1 0.033 | 2 0.006 | 1 0.004 | 2 0.006 | 1 0.001 | 2 0.002 | 1 0.000 | 1 0.004 | 2 0.003 | 2 0.009 | 2 0.001 | 1 0.004 | 1 0.011 | 2 0.001 | 1 0.004 | 1 0.004 | 1 0.004 | 1 0.011 | 1 0.001 | ||
B97D3 | 1 0.023 | 2 0.038 | 1 0.017 | 1 0.048 | 2 0.019 | 1 0.018 | 2 0.019 | 1 0.014 | 2 0.015 | 1 0.012 | 2 0.010 | 2 0.018 | 1 0.023 | 2 0.012 | 1 0.008 | 1 0.023 | 2 0.014 | 1 0.008 | 1 0.008 | 1 0.008 | 1 0.023 | 2 0.014 | ||
STO-3G | 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 | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2 0.039 | 2 0.040 | 2 0.012 | 2 0.054 | 2 0.005 | 2 0.006 | 2 0.006 | 2 0.004 | 2 0.004 | 2 0.006 | 1 0.005 | 2 0.006 | 2 0.022 | 2 0.006 | 2 0.003 | 2 0.025 | 2 0.007 | 2 0.003 | 2 0.004 | 1 0.006 | 1 0.006 | 1 0.026 | 1 0.008 |
MP2=FULL | 2 0.044 | 2 0.040 | 1 0.012 | 1 0.050 | 2 0.003 | 2 0.004 | 2 0.004 | 2 0.004 | 2 0.004 | 1 0.001 | 1 0.001 | 1 0.006 | 2 0.021 | 1 0.003 | 2 0.005 | 2 0.024 | 1 0.002 | 1 0.001 | 2 0.004 | 1 0.001 | 1 0.002 | 1 0.024 | 1 0.002 | |
MP3 | 2 0.001 | 2 0.001 | 1 0.000 | 1 0.001 | ||||||||||||||||||||
MP3=FULL | 2 0.003 | 2 0.002 | 1 0.007 | 1 0.004 | ||||||||||||||||||||
MP4 | 2 0.015 | 2 0.015 | 2 0.014 | 1 0.014 | 1 0.014 | |||||||||||||||||||
MP4=FULL | 1 0.007 | 1 0.011 | ||||||||||||||||||||||
B2PLYP | 1 0.032 | 1 0.032 | 1 0.011 | 1 0.045 | 2 0.011 | 1 0.010 | 2 0.011 | 1 0.007 | 2 0.008 | 1 0.006 | 1 0.003 | 1 0.007 | 1 0.019 | 2 0.006 | 1 0.020 | 1 0.006 | 1 0.003 | 1 0.004 | 1 0.020 | 1 0.006 | ||||
B2PLYP=FULL | 1 0.032 | 2 0.033 | 1 0.010 | 1 0.045 | 2 0.009 | 1 0.009 | 2 0.010 | 1 0.006 | 1 0.006 | 1 0.004 | 1 0.002 | 1 0.007 | 1 0.019 | 1 0.004 | 1 0.019 | 1 0.004 | 1 0.001 | 1 0.002 | 1 0.019 | 1 0.004 | ||||
B2PLYP=FULLultrafine | 1 0.032 | 1 0.032 | 1 0.010 | 1 0.045 | 2 0.010 | 1 0.009 | 1 0.010 | 1 0.006 | 1 0.006 | 1 0.004 | 1 0.002 | 1 0.007 | 2 0.020 | 2 0.005 | 1 0.019 | 2 0.004 | 1 0.001 | 1 0.002 | 1 0.019 | 1 0.004 | ||||
Configuration interaction | CID | 1 0.028 | 1 0.004 | 1 0.042 | 2 0.002 | 2 0.003 | 1 0.005 | 1 0.014 | 1 0.002 | 1 0.004 | 1 0.005 | 1 0.016 | 1 0.002 | |||||||||||
CISD | 1 0.034 | 1 0.007 | 1 0.048 | 2 0.003 | 1 0.001 | 1 0.003 | 1 0.017 | 1 0.000 | 1 0.002 | 1 0.002 | 1 0.019 | 1 0.000 | ||||||||||||
STO-3G | 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 | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2 0.048 | 1 0.015 | 1 0.060 | 2 0.011 | 1 0.010 | 2 0.012 | 2 0.011 | 2 0.010 | 1 0.008 | 1 0.005 | 1 0.010 | 2 0.028 | 2 0.009 | 1 0.028 | 1 0.008 | 1 0.007 | 1 0.006 | 1 0.005 | 1 0.028 | 1 0.008 | |||
QCISD(T) | 2 0.016 | 2 0.016 | 1 0.011 | 1 0.014 | 1 0.031 | 1 0.013 | 1 0.034 | 1 0.014 | 1 0.011 | 1 0.011 | 1 0.033 | 1 0.014 | ||||||||||||
QCISD(T)=FULL | 1 0.012 | 1 0.013 | 1 0.007 | 1 0.030 | 1 0.008 | 1 0.003 | 1 0.032 | 1 0.007 | 1 0.003 | 1 0.004 | 1 0.007 | 1 0.031 | 1 0.007 | |||||||||||
Coupled Cluster | CCD | 1 0.031 | 1 0.007 | 1 0.045 | 2 0.001 | 1 0.001 | 1 0.001 | 2 0.000 | 1 0.001 | 1 0.001 | 1 0.001 | 1 0.001 | 1 0.017 | 1 0.002 | 1 0.021 | 1 0.002 | 1 0.000 | 1 0.001 | 1 0.020 | 1 0.002 | ||||
CCSD | 2 0.007 | 1 0.006 | 1 0.006 | 2 0.006 | 1 0.004 | 1 0.005 | 1 0.002 | 1 0.006 | 1 0.022 | 1 0.005 | 1 0.000 | 1 0.024 | 1 0.005 | 1 0.000 | 1 0.003 | 1 0.003 | 1 0.024 | 1 0.005 | ||||||
CCSD=FULL | 1 0.003 | 1 0.001 | 1 0.002 | 1 0.005 | 1 0.021 | 1 0.000 | 1 0.005 | 1 0.022 | 1 0.001 | 1 0.005 | 1 0.004 | 1 0.001 | 1 0.022 | 1 0.001 | ||||||||||
CCSD(T) | 2 0.013 | 2 0.013 | 1 0.013 | 2 0.013 | 1 0.011 | 1 0.011 | 2 0.010 | 1 0.012 | 1 0.029 | 2 0.013 | 1 0.006 | 1 0.032 | 1 0.012 | 1 0.007 | 1 0.010 | 1 0.010 | 1 0.031 | 1 0.013 | ||||||
CCSD(T)=FULL | 1 0.010 | 1 0.005 | 1 0.011 | 1 0.028 | 1 0.006 | 1 0.002 | 1 0.030 | 1 0.005 | 1 0.002 | 1 0.002 | 1 0.005 | 1 0.029 | 1 0.005 | |||||||||||
STO-3G | 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 | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.050 | 2 0.017 | 2 0.044 | 2 0.003 | 2 0.032 | 2 0.028 | 2 0.010 | ||
density functional | BLYP | 1 0.011 | ||||||||
B1B95 | 1 0.060 | 1 0.034 | 1 0.006 | |||||||
B3LYP | 2 0.070 | 2 0.037 | 2 0.064 | 2 0.024 | 2 0.048 | 2 0.041 | 2 0.000 | |||
B3LYPultrafine | 1 0.000 | |||||||||
B3PW91 | 1 0.000 | |||||||||
mPW1PW91 | 1 0.003 | |||||||||
M06-2X | 1 0.007 | |||||||||
PBEPBE | 2 0.009 | |||||||||
PBEPBEultrafine | 1 0.009 | |||||||||
PBE1PBE | 1 0.001 | |||||||||
HSEh1PBE | 1 0.001 | |||||||||
TPSSh | 1 0.003 | |||||||||
wB97X-D | 1 0.056 | 1 0.030 | 1 0.048 | 1 0.016 | 1 0.037 | 1 0.028 | 1 0.004 | |||
B97D3 | 1 0.008 | |||||||||
Moller Plesset perturbation | MP2 | 2 0.079 | 2 0.033 | 2 0.067 | 2 0.015 | 2 0.053 | 2 0.049 | 2 0.004 | ||
MP2=FULL | 1 0.002 | |||||||||
B2PLYP | 1 0.003 | |||||||||
B2PLYP=FULL | 1 0.002 | |||||||||
B2PLYP=FULLultrafine | 1 0.002 | |||||||||
Configuration interaction | CID | 1 0.005 | ||||||||
CISD | 1 0.002 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.005 | ||||||||
QCISD(T) | 1 0.010 | |||||||||
QCISD(T)=FULL | 1 0.008 | |||||||||
Coupled Cluster | CCD | 1 0.001 | ||||||||
CCSD | 1 0.002 | |||||||||
CCSD=FULL | 1 0.001 | |||||||||
CCSD(T) | 1 0.009 | |||||||||
CCSD(T)=FULL | 1 0.006 |