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Comparison of experiment and theory for rSiF

Species with coordinate rSiF
Species Name
SiF4 Silicon tetrafluoride
SiF silicon monofluoride
SiH3F monofluorosilane
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 1 0.003
PM3 7 0.031
PM6 6 0.236
composite G2 3 0.000
G3 7 0.002
G3B3 7 0.025
G3MP2 1 0.000
G4 6 0.008
CBS-Q 7 0.009

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 cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 6 0.025 7 0.034 7 0.004 7 0.080 13 0.002 7 0.002 7 0.009 7 0.002 7 0.002 7 0.012 7 0.011 6 0.005 7 0.040 7 0.008 3 0.018 7 0.027 7 0.008 3 0.017 7 0.016 1 0.016 1 0.017
ROHF   2 0.036 2 0.007 1 0.093 2 0.000 2 0.000 2 0.012 2 0.003 1 0.003     1 0.008 2 0.045 2 0.009 1 0.018 1 0.033 1 0.010 1 0.018 1 0.018 1 0.017 1 0.017
density functional LSDA 7 0.060 7 0.054 7 0.009 7 0.098 7 0.016 7 0.016 7 0.029 7 0.020 7 0.020 7 0.003   1 0.032 7 0.052 7 0.014   7 0.051 1 0.016   1 0.003 1 0.006 1 0.007
SVWN   6 0.053     6 0.016 1 0.014 6 0.028 1 0.021 1 0.021 1 0.003   6 0.029 1 0.053 1 0.015   1 0.058 1 0.016   1 0.003 1 0.006 1 0.007
BLYP 6 0.084 7 0.075 7 0.030 7 0.122 13 0.093 7 0.039 7 0.055 7 0.046 7 0.046 7 0.024   1 0.063 7 0.074 7 0.040   7 0.077 1 0.047   1 0.033 1 0.035 1 0.038
B1B95 7 0.057 7 0.054 7 0.012 7 0.099 7 0.017 7 0.018 7 0.030 7 0.021 7 0.021 7 0.005   1 0.031 7 0.054 7 0.014   7 0.048 2 0.013   1 0.005 1 0.007 1 0.007
B3LYP 7 0.062 7 0.058 7 0.017 7 0.104 7 0.023 7 0.023 7 0.037 7 0.028 1 0.030 7 0.009 7 0.018 6 0.036 7 0.059 7 0.022 3 0.015 3 0.064 7 0.121 3 0.015 7 0.012 1 0.015 1 0.017
B3LYPultrafine   1 0.061     7 0.023 1 0.021 1 0.043 1 0.030       1 0.041 1 0.061 2 0.022   1 0.065 6 0.016   1 0.013 1 0.015 1 0.017
B3PW91 1 0.039 7 0.059 7 0.017 7 0.104 7 0.022 7 0.022 7 0.034 7 0.025 1 0.028 7 0.008   1 0.037 7 0.058 7 0.019   7 0.054 2 0.017   1 0.010 1 0.012 1 0.012
mPW1PW91 2 0.040 7 0.055 1 0.007 7 0.100 7 0.019 7 0.019 7 0.030 7 0.021 7 0.022 7 0.005   1 0.033 7 0.055 3 0.015   7 0.050 1 0.017   1 0.005 1 0.007 1 0.008
M06-2X 1 0.024 1 0.046 6 0.130 1 0.103 6 0.016 1 0.013 1 0.029 1 0.020 1 0.020 2 0.000   1 0.029 1 0.053 2 0.011   1 0.050 2 0.011   1 0.005 1 0.007 1 0.007
PBEPBE 1 0.056 7 0.074 1 0.024 1 0.130 7 0.036 7 0.036 7 0.050 7 0.041 7 0.041 7 0.022 7 0.031 1 0.056 7 0.072 7 0.035   1 0.080 3 0.039   2 0.027 1 0.029 1 0.031
PBEPBEultrafine   1 0.079     8 0.035 1 0.035 1 0.056 1 0.044       1 0.056 1 0.074 1 0.037   1 0.079 1 0.039   1 0.026 1 0.029 1 0.031
PBE1PBE 1 0.034 1 0.007 1 0.007 1 0.109 6 0.019 1 0.017 1 0.035 1 0.023 1 0.023 1 0.003   1 0.033 1 0.058 1 0.016   1 0.057 1 0.017   1 0.005 1 0.007 1 0.008
HSEh1PBE 1 0.034 6 0.055 1 0.008 1 0.110 7 0.019 1 0.018 6 0.030 1 0.024 1 0.024 1 0.003   1 0.034 1 0.058 6 0.016   1 0.058 1 0.018   1 0.006 1 0.008 1 0.009
TPSSh 1 0.043 1 0.068 1 0.015 1 0.116 6 0.130 1 0.025 6 0.131 1 0.032 1 0.032 6 0.130   1 0.041 1 0.064 6 0.130 1 0.015 1 0.065 1 0.025 1 0.016 1 0.014 1 0.016 1 0.017
wB97X-D 1 0.033 1 0.058 6 0.130 1 0.107 6 0.130 1 0.019 6 0.131 1 0.026 6 0.130 1 0.004   6 0.131 6 0.131 6 0.130 1 0.008 1 0.058 6 0.130 1 0.008 1 0.007 1 0.009 1 0.009
B97D3   6 0.134     6 0.131       6 0.131               6 0.131        
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 cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1 0.016 7 0.052 7 0.015 7 0.107 14 0.088 7 0.026 9 0.041 13 0.090 7 0.022 7 0.010   6 0.033 7 0.061 4 0.016 2 0.010 3 0.067 4 0.020 2 0.012 7 0.010 1 0.010 1 0.015
MP2=FULL 1 0.014 3 0.057 1 0.005 1 0.116 8 0.024 7 0.025 7 0.039 7 0.022 1 0.021 2 0.001   1 0.037 3 0.060 2 0.012 2 0.003 2 0.067 2 0.014 1 0.003 7 0.006 1 0.007 1 0.012
ROMP2 1 0.016 1 0.005 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 0.009 1 0.015
MP3         7 0.020   6 0.130         1 0.024 1 0.056 1 0.005         1 0.004 1 0.003 1 0.000
MP3=FULL   1 0.048 1 0.001 1 0.109 6 0.130 1 0.017 6 0.131 1 0.012 1 0.012 1 0.007   1 0.024 1 0.055 1 0.003   1 0.055 1 0.003   1 0.006 1 0.005 1 0.002
MP4   1 0.062     3 0.027     2 0.024 1 0.026     1 0.042 1 0.068 6 0.020   1 0.075 1 0.028   1 0.011 1 0.012 1 0.019
MP4=FULL   1 0.063     1 0.028       1 0.025       1 0.067 1 0.018   1 0.074 1 0.021   1 0.008 1 0.010 1 0.016
B2PLYP 1 0.030 1 0.059 1 0.008 1 0.114 7 0.022 1 0.021 1 0.043 1 0.026 1 0.026 2 0.004   1 0.039 1 0.061 7 0.121   1 0.065 2 0.019   1 0.010 1 0.012 1 0.015
B2PLYP=FULL 1 0.030 1 0.046 1 0.008 1 0.114 1 0.017 1 0.021 1 0.030 1 0.026 1 0.026 1 0.004   1 0.039 1 0.061 1 0.020   1 0.065 1 0.022   1 0.009 1 0.011 1 0.014
B2PLYP=FULLultrafine 1 0.030 1 0.058 1 0.007 1 0.114 2 0.019 1 0.020 1 0.042 1 0.026 1 0.026 1 0.004   1 0.038 1 0.061 1 0.019   1 0.065 1 0.021   1 0.009 1 0.011 1 0.014
Configuration interaction CID   1 0.048 1 0.001 1 0.109 7 0.016     3 0.013                     1 0.005 1 0.004 1 0.001
CISD   1 0.052 1 0.004 1 0.113 7 0.017     1 0.015                     1 0.003 1 0.002 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 cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   7 0.053 1 0.009 1 0.120 8 0.025 1 0.025 3 0.043 3 0.021 7 0.019 2 0.005   1 0.034 3 0.063 3 0.011   1 0.066 2 0.014   2 0.003 1 0.005 1 0.009
QCISD(T)         3 0.025     3 0.023       1 0.038 1 0.066 1 0.016   1 0.069 1 0.021   1 0.007 1 0.008 1 0.013
QCISD(T)=FULL         1 0.026   1 0.045           1 0.065 1 0.014 1 0.001 1 0.068 1 0.016 1 0.001 1 0.004 1 0.006 1 0.010
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   1 0.050 1 0.003 1 0.112 8 0.021 1 0.020 1 0.039 3 0.016 1 0.016 1 0.001   1 0.029 3 0.057 1 0.008   1 0.059 1 0.012   1 0.001 1 0.000 1 0.004
CCSD         8 0.023     3 0.019   2 0.003   1 0.031 1 0.061 2 0.009 1 0.001 1 0.062 2 0.012 1 0.002 1 0.001 1 0.003 1 0.006
CCSD=FULL         2 0.019         2 0.002   1 0.031 1 0.061 2 0.007 1 0.005 1 0.061 2 0.007 1 0.006 1 0.001 1 0.000 1 0.003
CCSD(T)   1 0.059     7 0.026 3 0.024 1 0.045 3 0.022 1 0.022   2 0.018 1 0.036 2 0.065 2 0.016 1 0.006 2 0.068 2 0.020 1 0.008 2 0.006 1 0.007 1 0.012
CCSD(T)=FULL         1 0.025             1 0.036 1 0.064 1 0.013 1 0.000 1 0.066 1 0.015 1 0.000 1 0.003 1 0.005 1 0.009
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 cc-pCVTZ aug-cc-pCVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7 0.098 7 0.012 6 0.089 7 0.012 7 0.069 7 0.080
density functional B1B95 5 0.107 6 0.031        
B3LYP 5 0.110 5 0.034 5 0.110 5 0.035 5 0.089 5 0.099
wB97X-D 1 0.139 1 0.037 1 0.138 1 0.040 1 0.096 1 0.108
Moller Plesset perturbation MP2 5 0.124 5 0.040 7 0.133 7 0.044 7 0.105 5 0.109
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.