return to home page 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

Comparison of experiment and theory for rSiF

18 10 23 14 56
Species with coordinate rSiF
Species Name
CH3SiFH2 fluoromethylsilane
SiF4 Silicon tetrafluoride
SiF silicon monofluoride
SiHF3 trifluorosilane
SiH3F monofluorosilane
SiH2F2 difluorosilane
HSiF fluorosilylene
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 4 0.033
PM3 4 0.028
PM6 5 0.259
composite G2 4 0.004
G3 4 0.004
G3B3 5 0.026
G3MP2 2 0.000
G4 5 0.009
CBS-Q 4 0.012

rms differences (calculated - experiment) in Å
Methods with standard basis sets
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 5 0.029 5 0.038 5 0.005 5 0.084 5 0.004 5 0.004 5 0.011 5 0.004 5 0.004 5 0.011 5 0.010 5 0.008 5 0.042 5 0.007 4 0.014 5 0.029 5 0.007 4 0.014 3 0.017 3 0.014 1 0.016 3 0.015 3 0.029 5 0.008
ROHF   1 0.036 1 0.007 1 0.093 1 0.000 1 0.000 1 0.012 1 0.003 1 0.003     1 0.008 1 0.045 1 0.009 1 0.018 1 0.033 1 0.010 1 0.018 1 0.018 1 0.013 1 0.017 2 0.015    
density functional LSDA 3 0.054 3 0.057 3 0.007 3 0.101 3 0.014 3 0.014 3 0.030 3 0.020 3 0.020 3 0.003   1 0.032 3 0.051 3 0.014   3 0.053 1 0.016   1 0.003 3 0.006 1 0.006 3 0.007    
BLYP 5 0.078 5 0.079 5 0.030 5 0.125 5 0.078 5 0.039 5 0.057 5 0.046 5 0.047 5 0.024 3 0.037 4 0.059 5 0.075 5 0.041   5 0.079 4 0.044   1 0.033 3 0.032 1 0.035 3 0.035 3 0.078 3 0.043
B1B95 5 0.056 3 0.013 5 0.012 5 0.102 5 0.017 5 0.018 5 0.030 5 0.021 5 0.022 5 0.005 3 0.011 4 0.030 5 0.054 5 0.015   5 0.051 4 0.016   1 0.005 3 0.007 1 0.007 3 0.008 2 0.050 3 0.016
B3LYP 5 0.061 5 0.062 5 0.017 5 0.107 5 0.024 5 0.024 5 0.038 5 0.029 4 0.030 5 0.010 5 0.019 5 0.039 5 0.060 5 0.023 4 0.016 4 0.061 5 0.075 4 0.017 3 0.012 3 0.015 1 0.015 3 0.016 3 0.059 3 0.024
B3LYPultrafine   4 0.064     5 0.024 4 0.023 4 0.039 4 0.030   3 0.010 3 0.019 4 0.040 4 0.061 4 0.023   4 0.061 5 0.022   1 0.013 3 0.015 1 0.015 3 0.016 3 0.059 3 0.024
B3PW91 4 0.058 5 0.063 5 0.017 5 0.107 5 0.023 5 0.023 5 0.035 5 0.027 4 0.028 5 0.009 3 0.016 4 0.036 5 0.060 5 0.020   5 0.057 4 0.021   1 0.010 3 0.011 1 0.012 3 0.012 3 0.056 3 0.021
mPW1PW91 4 0.054 5 0.059 4 0.014 5 0.103 5 0.019 5 0.019 5 0.032 5 0.023 5 0.023 5 0.006 3 0.012 4 0.032 5 0.056 4 0.017   5 0.053 4 0.017   1 0.005 3 0.008 1 0.007 3 0.008 3 0.053 3 0.017
M06-2X 4 0.050 4 0.052 5 0.008 4 0.101 5 0.016 4 0.016 4 0.028 4 0.020 4 0.021 4 0.004 5 0.009 4 0.028 4 0.054 4 0.014   4 0.050 4 0.014   1 0.005 3 0.006 1 0.007 3 0.007 3 0.048 3 0.014
PBEPBE 4 0.071 5 0.078 4 0.028 4 0.125 5 0.036 5 0.036 5 0.052 5 0.042 5 0.042 5 0.022 5 0.032 4 0.053 5 0.073 5 0.036   4 0.076 4 0.038   1 0.027 3 0.028 1 0.029 3 0.030 3 0.073 3 0.037
PBEPBEultrafine   4 0.079     5 0.036 4 0.036 4 0.053 4 0.042   3 0.022 3 0.032 4 0.053 4 0.073 4 0.036   4 0.076 4 0.038   1 0.026 3 0.028 1 0.029 3 0.029 3 0.073 3 0.037
PBE1PBE 4 0.054 3 0.016 4 0.014 4 0.106 5 0.020 4 0.019 4 0.033 4 0.024 4 0.024 4 0.006 3 0.013 4 0.033 4 0.057 4 0.017   4 0.055 4 0.018   1 0.005 3 0.008 1 0.007 3 0.009 3 0.053 3 0.018
HSEh1PBE 4 0.054 5 0.060 4 0.015 4 0.107 5 0.020 4 0.020 5 0.033 4 0.024 4 0.025 4 0.006 3 0.013 4 0.033 4 0.058 5 0.017   4 0.056 4 0.019   1 0.006 3 0.009 1 0.008 3 0.010 3 0.053 3 0.018
TPSSh 4 0.062 4 0.068 4 0.020 4 0.112 5 0.074 4 0.026 5 0.078 4 0.031 4 0.031 5 0.072 3 0.020 4 0.040 4 0.063 5 0.074 4 0.016 4 0.062 4 0.025 4 0.017 1 0.014 3 0.016 1 0.016 3 0.017 3 0.060 3 0.025
wB97X-D 4 0.056 4 0.061 5 0.072 4 0.106 5 0.073 4 0.020 5 0.076 4 0.025 5 0.074 4 0.007 3 0.014 5 0.076 5 0.084 5 0.073 4 0.010 4 0.055 5 0.073 4 0.010 1 0.007 3 0.009 1 0.009 3 0.010 3 0.053 3 0.018
B97D3 3 0.074 5 0.097 3 0.030 3 0.121 5 0.077 3 0.034 5 0.082 3 0.039 5 0.078 3 0.020 5 0.075 5 0.049 3 0.072 5 0.076 3 0.026 3 0.071 5 0.034 3 0.026   3 0.024   2 0.025 3 0.070 5 0.034
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4 0.042 5 0.057 5 0.016 5 0.111 5 0.075 5 0.027 5 0.042 5 0.074 5 0.023 5 0.011 3 0.018 5 0.035 5 0.061 4 0.019 4 0.012 4 0.064 4 0.022 4 0.013 3 0.009 3 0.014 1 0.010 3 0.014 3 0.062 3 0.022
MP2=FULL 4 0.042 4 0.059 4 0.014 4 0.114 5 0.026 5 0.026 5 0.040 5 0.023 4 0.022 4 0.006 3 0.014 4 0.035 4 0.061 4 0.016 4 0.005 4 0.063 4 0.017 4 0.005 3 0.005 3 0.007 1 0.007 3 0.011 3 0.060 3 0.015
ROMP2 1 0.016   1 0.005 1 0.116 1 0.023 1 0.023 1 0.046 1 0.021 1 0.021 1 0.006   1 0.037 1 0.062 1 0.017   1 0.068     1 0.008 1 0.015 1 0.009 1 0.015    
MP3         5 0.022   5 0.075       2 0.008 3 0.025 3 0.056 3 0.009         1 0.004 3 0.003 1 0.003 3 0.003 2 0.051 2 0.012
MP3=FULL   3 0.053 3 0.012 3 0.107 5 0.073 3 0.021 5 0.075 3 0.016 3 0.015 3 0.004 2 0.005 3 0.024 3 0.055 3 0.007   3 0.052 3 0.006   1 0.006 3 0.003 1 0.005 3 0.002 2 0.049 2 0.005
MP4   3 0.062     4 0.030     2 0.024 3 0.026   2 0.020 3 0.039 3 0.066 4 0.020   3 0.069 3 0.026   1 0.011 3 0.016 1 0.012 3 0.017 2 0.064 2 0.024
MP4=FULL   3 0.062     3 0.030       3 0.025   2 0.017   3 0.065 3 0.018   3 0.067 3 0.020   1 0.008 3 0.009 1 0.010 3 0.014 2 0.062 2 0.017
B2PLYP 4 0.050 4 0.060 4 0.014 4 0.110 5 0.023 4 0.022 4 0.039 4 0.026 4 0.026 4 0.008 3 0.017 4 0.037 4 0.060 5 0.073   4 0.061 4 0.022   1 0.010 3 0.012 1 0.012 3 0.014 3 0.058 3 0.021
B2PLYP=FULL 4 0.050 4 0.057 4 0.014 4 0.110 4 0.021 4 0.022 4 0.035 4 0.025 4 0.025 4 0.007 3 0.016 4 0.036 4 0.060 4 0.019   4 0.060 4 0.021   1 0.009 3 0.011 1 0.011 3 0.013 3 0.057 3 0.019
B2PLYP=FULLultrafine 4 0.050 4 0.060 4 0.014 4 0.109 6 0.022 4 0.022 4 0.038 4 0.025 4 0.025 4 0.007 3 0.016 4 0.036 6 0.059 6 0.018   4 0.060 6 0.020   1 0.009 3 0.011 1 0.011 3 0.013 3 0.057 3 0.019
Configuration interaction CID   4 0.053 4 0.010 4 0.105 5 0.018     4 0.014     3 0.002   3 0.052 3 0.004         1 0.005 3 0.003 1 0.004 3 0.002 3 0.046 3 0.005
CISD   4 0.055 4 0.011 4 0.107 5 0.019     4 0.015     3 0.003   3 0.053 3 0.005         1 0.003 3 0.002 1 0.002 3 0.001 3 0.047 3 0.006
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   5 0.058 4 0.016 4 0.115 5 0.026 4 0.026 4 0.041 4 0.022 5 0.020 4 0.008 3 0.013 4 0.032 4 0.062 4 0.014   4 0.061 4 0.017   1 0.003 3 0.008 1 0.005 3 0.009 3 0.058 3 0.016
QCISD(T)         4 0.028     4 0.024     3 0.016 4 0.035 4 0.063 4 0.017   4 0.064 4 0.021   1 0.007 3 0.012 1 0.008 3 0.013 3 0.061 3 0.020
QCISD(T)=FULL         4 0.027   4 0.040       3 0.013   4 0.062 4 0.014 4 0.003 4 0.062 4 0.015 4 0.003 1 0.004 2 0.005 1 0.006 3 0.009 3 0.059 3 0.013
QCISD(TQ)         1 0.024   1 0.043           1 0.063 1 0.014 1 0.004 1 0.065 1 0.018 1 0.006            
QCISD(TQ)=FULL         1 0.023   1 0.042           1 0.062 1 0.012 1 0.002 1 0.064 1 0.013 1 0.002            
Coupled Cluster CCD   4 0.056 4 0.013 4 0.110 5 0.023 4 0.022 4 0.036 4 0.019 4 0.017 4 0.006 3 0.010 4 0.028 4 0.058 4 0.011   4 0.056 4 0.013   1 0.001 3 0.005 1 0.000 3 0.005 3 0.054 3 0.013
CCSD         5 0.025 3 0.025 3 0.037 4 0.020 3 0.020 4 0.007 3 0.011 4 0.030 4 0.060 4 0.012 3 0.004 4 0.059 4 0.015 4 0.006 1 0.001 3 0.007 1 0.003 3 0.007 3 0.056 3 0.015
CCSD=FULL         4 0.024         4 0.003 3 0.008 4 0.029 4 0.059 4 0.010 4 0.003 4 0.057 4 0.010 4 0.004 1 0.001 3 0.002 1 0.000 3 0.004 3 0.054 3 0.008
CCSD(T)         5 0.027 4 0.026 3 0.040 4 0.023 3 0.022 3 0.011 4 0.016 4 0.034 4 0.063 4 0.016 4 0.009 4 0.063 4 0.020 4 0.010 1 0.006 3 0.011 1 0.007 3 0.012 3 0.060 3 0.019
CCSD(T)=FULL         4 0.026           3 0.012 4 0.033 4 0.061 4 0.013 4 0.003 4 0.061 4 0.015 3 0.003 1 0.003 3 0.005 1 0.005 3 0.009 3 0.058 2 0.013
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 5 0.103 5 0.014 5 0.100 5 0.013 5 0.074 5 0.084     5 0.072
density functional BLYP                 3 0.032
B1B95 2 0.115 3 0.033             3 0.007
B3LYP 4 0.120 4 0.036 4 0.120 4 0.038 4 0.096 4 0.106     5 0.072
B3LYPultrafine                 3 0.015
B3PW91                 3 0.012
mPW1PW91                 3 0.008
M06-2X                 3 0.006
PBEPBE                 5 0.075
PBEPBEultrafine                 3 0.027
PBE1PBE                 3 0.009
HSEh1PBE                 3 0.009
TPSSh                 3 0.015
wB97X-D 4 0.126 4 0.034 4 0.125 4 0.036 4 0.097 4 0.105     3 0.009
B97D3                 3 0.024
Moller Plesset perturbation MP2 4 0.135 4 0.043 5 0.137 5 0.046 5 0.110 4 0.116     5 0.072
MP2=FULL                 3 0.009
MP3                 2 0.003
MP3=FULL                 2 0.000
MP4                 2 0.014
MP4=FULL                 2 0.011
B2PLYP                 3 0.012
B2PLYP=FULL                 3 0.011
B2PLYP=FULLultrafine                 3 0.011
Configuration interaction CID                 3 0.003
CISD                 3 0.003
Quadratic configuration interaction QCISD                 3 0.007
QCISD(T)                 3 0.010
QCISD(T)=FULL                 3 0.007
Coupled Cluster CCD                 3 0.004
CCSD                 3 0.006
CCSD=FULL                 3 0.003
CCSD(T)                 3 0.009
CCSD(T)=FULL                 3 0.006
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.