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Comparison of experiment and theory for rFSi

Species with coordinate rFSi
Species Name
SiF2 Silicon difluoride
SiF silicon monofluoride
SiF3 Silicon trifluoride radical
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 5 0.047
PM3 5 0.011
PM6 6 0.017
composite G2 7 0.008
G3 7 0.008
G3B3 7 0.026
G3MP2 1 0.006
G4 8 0.014
CBS-Q 7 0.014

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) 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 7 0.031 7 0.045 7 0.009 7 0.091 9 0.007 7 0.008 7 0.013 7 0.007 7 0.007 7 0.008 6 0.010 7 0.047 7 0.005 4 0.014 7 0.031 7 0.005 4 0.014 4 0.011 4 0.010 1 0.014
ROHF   5 0.041 5 0.007 5 0.087 5 0.008 5 0.008 5 0.013 5 0.008 5 0.008   3 0.011 5 0.046 5 0.004 2 0.014 5 0.032 5 0.005 2 0.014   1 0.014  
density functional LSDA 7 0.072 7 0.021 7 0.021 7 0.117 7 0.027 7 0.027 7 0.038 7 0.030 7 0.030 7 0.010 4 0.040 7 0.064 7 0.023 2 0.012 7 0.061 7 0.023 2 0.012 1 0.010 1 0.013 1 0.012
SVWN   4 0.074     4 0.029 4 0.029 4 0.039 4 0.032 4 0.032 4 0.012 3 0.036 4 0.066 4 0.024   4 0.062 4 0.024   1 0.010 1 0.013 1 0.012
BLYP 7 0.093 7 0.092 7 0.041 7 0.140 11 0.045 7 0.049 7 0.065 7 0.055 7 0.055 7 0.034 4 0.067 7 0.086 7 0.049   4 0.087 4 0.051   1 0.033 1 0.035 1 0.036
B1B95 7 0.062 7 0.021 7 0.021 7 0.112 7 0.025 7 0.025 7 0.035 7 0.027 7 0.027 7 0.012 4 0.036 7 0.063 7 0.021 2 0.009 5 0.057 9 0.019 2 0.009 1 0.008 1 0.010 1 0.010
B3LYP 7 0.070 7 0.073 7 0.026 7 0.120 7 0.032 7 0.032 7 0.044 7 0.036 7 0.036 7 0.017 6 0.045 7 0.070 7 0.029 4 0.018 7 0.065 7 0.029 4 0.019 4 0.020 4 0.022 1 0.017
B3LYPultrafine   4 0.076     7 0.032 4 0.034 4 0.045 4 0.038     4 0.046 4 0.071 4 0.031   4 0.066 8 0.025   1 0.015 1 0.017 1 0.017
B3PW91 7 0.070 7 0.074 7 0.026 7 0.119 7 0.030 7 0.030 7 0.041 7 0.033 7 0.033 7 0.016 4 0.042 7 0.069 7 0.026   4 0.063 6 0.024   1 0.012 1 0.014 1 0.014
mPW1PW91 7 0.065 7 0.069 7 0.023 7 0.114 7 0.027 7 0.027 7 0.037 7 0.029 7 0.029 7 0.013 4 0.037 7 0.065 7 0.022   6 0.058 6 0.022   1 0.008 1 0.010 1 0.010
M06-2X 6 0.059 6 0.057 10 0.017 6 0.106 6 0.023 6 0.023 6 0.033 6 0.026 6 0.026 8 0.010 4 0.033 6 0.060 8 0.017   6 0.053 8 0.017   1 0.006 1 0.008 1 0.008
PBEPBE 7 0.090 7 0.091 7 0.039 7 0.137 7 0.046 7 0.046 7 0.059 7 0.050 7 0.050 7 0.031 4 0.060 7 0.084 7 0.043 2 0.031 6 0.082 6 0.045 2 0.031 1 0.029 1 0.031 1 0.031
PBEPBEultrafine   4 0.093     4 0.048 4 0.048 4 0.059 4 0.052     4 0.060 4 0.086 4 0.045   4 0.082 4 0.045   1 0.029 1 0.031 1 0.031
PBE1PBE 4 0.075 4 0.026 4 0.026 4 0.116 4 0.029 4 0.029 4 0.038 4 0.031 4 0.031 4 0.015 4 0.038 4 0.067 4 0.024   4 0.059 4 0.023   1 0.009 1 0.011 1 0.010
HSEh1PBE 6 0.068 6 0.068 6 0.023 6 0.114 7 0.027 6 0.027 6 0.038 6 0.031 6 0.031 6 0.013 4 0.039 6 0.065 6 0.023   6 0.059 6 0.023   1 0.009 1 0.011 1 0.011
TPSSh 1 0.052 4 0.081 4 0.033 4 0.124 8 0.032 4 0.037 8 0.040 4 0.039 1 0.034 5 0.020 4 0.046 4 0.074 8 0.028 1 0.018 4 0.067 4 0.032 1 0.018 1 0.016 1 0.018 1 0.018
wB97X-D 4 0.076 4 0.073 8 0.024 4 0.115 8 0.028 4 0.031 8 0.035 4 0.033 8 0.030 4 0.016 8 0.035 8 0.049 8 0.023 1 0.008 4 0.060 8 0.023 1 0.008 1 0.007 1 0.009 1 0.008
B97D3   5 0.071     5 0.037       5 0.039             5 0.033        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 7 0.046 7 0.065 7 0.021 7 0.119 13 0.029 7 0.033 7 0.046 11 0.026 7 0.027 11 0.015 6 0.040 7 0.069 9 0.022 4 0.014 7 0.067 9 0.024 4 0.015 4 0.016 4 0.017 1 0.016
MP2=FULL 7 0.046 7 0.065 7 0.021 7 0.119 9 0.030 7 0.032 7 0.044 7 0.027 7 0.027 11 0.011 4 0.039 7 0.068 9 0.020 4 0.008 6 0.066 10 0.019 4 0.007 4 0.013 4 0.014 1 0.013
ROMP2 3 0.063 3 0.024 3 0.024 3 0.119 3 0.036 3 0.036 3 0.047 3 0.031 3 0.031 3 0.019 3 0.042 3 0.070 3 0.026   3 0.068       1 0.014 1 0.016
MP3         7 0.025   8 0.028       4 0.028 4 0.062 4 0.014         1 0.001 1 0.001 1 0.002
MP3=FULL   4 0.061 4 0.019 4 0.112 8 0.023 4 0.027 8 0.030 4 0.020 4 0.020 4 0.005 4 0.027 4 0.061 4 0.011   4 0.054 4 0.010   1 0.003 1 0.001 1 0.000
MP4   7 0.073     7 0.036       7 0.031   4 0.043 4 0.075 7 0.026   4 0.072 4 0.030   1 0.017 1 0.018 1 0.021
MP4=FULL   4 0.074     4 0.037       4 0.032     4 0.074 4 0.024   4 0.070 4 0.025   1 0.014 1 0.016 1 0.018
B2PLYP 4 0.070 4 0.072 4 0.026 4 0.120 6 0.029 4 0.033 4 0.043 4 0.033 4 0.033 6 0.015 4 0.042 4 0.070 6 0.027   4 0.065 6 0.025   1 0.013 1 0.015 1 0.016
B2PLYP=FULL 4 0.070 4 0.067 4 0.026 4 0.120 4 0.031 4 0.032 4 0.041 4 0.033 4 0.033 4 0.016 4 0.042 4 0.070 4 0.026   4 0.064 4 0.026   1 0.012 1 0.014 1 0.015
B2PLYP=FULLultrafine 4 0.070 4 0.072 4 0.026 4 0.120 4 0.032 4 0.032 4 0.043 4 0.033 4 0.033 4 0.016 4 0.042 4 0.070 4 0.026   4 0.064 4 0.026   1 0.013 1 0.014 1 0.015
Configuration interaction CID   7 0.057 7 0.015 7 0.109 7 0.022     7 0.015                   1 0.002 1 0.000 1 0.001
CISD   7 0.060 7 0.018 7 0.111 7 0.023     7 0.017                   1 0.000 1 0.002 1 0.003
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 0.067 7 0.023 7 0.122 9 0.030 7 0.032 7 0.043 7 0.025 7 0.025 9 0.013 4 0.036 7 0.069 9 0.017   6 0.064 8 0.019   1 0.008 1 0.009 1 0.010
QCISD(T)         7 0.033     4 0.029     4 0.039 7 0.071 7 0.022   5 0.066 5 0.025   1 0.011 1 0.013 1 0.015
QCISD(T)=FULL         4 0.034   4 0.043         4 0.071 4 0.021 1 0.006 4 0.065 4 0.021 1 0.006 1 0.009 1 0.011 1 0.012
QCISD(TQ)         1 0.030   1 0.037         1 0.069 1 0.017 1 0.009 1 0.060 1 0.019 1 0.009      
QCISD(TQ)=FULL         1 0.030   1 0.037         1 0.069 1 0.015 1 0.003 1 0.059 1 0.015 1 0.002      
Coupled Cluster CCD   7 0.061 7 0.018 7 0.114 9 0.025 7 0.027 7 0.037 7 0.021 7 0.021 7 0.010 4 0.031 7 0.063 7 0.014   7 0.058 7 0.016   4 0.008 4 0.008 1 0.006
CCSD         9 0.027         6 0.012 4 0.034 6 0.066 8 0.015 1 0.006 4 0.061 6 0.017 1 0.006 4 0.009 4 0.010 1 0.008
CCSD=FULL         6 0.027         6 0.008 4 0.033 4 0.067 6 0.014 1 0.000 4 0.059 6 0.013 1 0.001 4 0.006 4 0.008 1 0.005
CCSD(T)         6 0.032 4 0.035   4 0.029     4 0.038 7 0.070 7 0.021 3 0.010 7 0.066 7 0.023 3 0.011 4 0.014 4 0.015 1 0.014
CCSD(T)=FULL         7 0.031           4 0.037 4 0.070 6 0.019 1 0.005 6 0.064 6 0.019 1 0.005 4 0.010 4 0.012 1 0.011
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 0.108 7 0.014 7 0.106 7 0.016 7 0.073 7 0.088
density functional B3LYP 7 0.139 7 0.042 7 0.138 7 0.046 7 0.102 7 0.117
wB97X-D 4 0.131 4 0.039 4 0.131 4 0.042 4 0.100 4 0.111
Moller Plesset perturbation MP2 7 0.151 7 0.047 7 0.147 7 0.050 7 0.111 7 0.124
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.