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Comparison of experiment and theory for rSF

Species with coordinate rSF
Species Name
SF6 Sulfur Hexafluoride
SF4 Sulfur tetrafluoride
SF2 sulfur difluoride
SF Monosulfur monofluoride
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 0.070
PM3 12 0.038
PM6 13 0.064
composite G2 13 0.007
G3 14 0.007
G3B3 12 0.037
G3MP2 1 0.003
G4 13 0.009
CBS-Q 8 0.005

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
hartree fock HF 12 0.086 14 0.056 14 0.013 14 0.110 32 0.007 14 0.007 14 0.004 14 0.010 14 0.010 14 0.028 14 0.031 13 0.010 14 0.012 14 0.025 4 0.029 14 0.010 12 0.025 2 0.030 14 0.032 1 0.032 1 0.032 1 0.031
ROHF   1 0.064 1 0.005 1 0.105 1 0.003 1 0.003 1 0.003 1 0.003 1 0.003     1 0.004 1 0.018 1 0.024 1 0.030 1 0.016 1 0.024 1 0.030 1 0.032 1 0.031 1 0.031 1 0.031
density functional LSDA 14 0.146 14 0.102 14 0.022 14 0.154 14 0.026 14 0.026 14 0.036 14 0.033 14 0.033 14 0.007   1 0.026 14 0.044 14 0.017   14 0.048 1 0.007   1 0.004 1 0.003 1 0.003 1 0.001
SVWN   13 0.103     13 0.026 1 0.016 13 0.036 1 0.025 1 0.025 1 0.006   13 0.038 1 0.036 1 0.005   1 0.039 1 0.007   1 0.004 1 0.003 1 0.003 1 0.001
BLYP 12 0.191 14 0.146 14 0.060 14 0.199 27 0.059 14 0.066 14 0.081 14 0.079 14 0.079 14 0.044   1 0.069 14 0.085 14 0.059   8 0.088     1 0.037 1 0.040 1 0.038 1 0.041
B1B95 12 0.145 12 0.095 12 0.020 12 0.152 14 0.021 12 0.024 12 0.030 12 0.028 12 0.028 12 0.006   1 0.020 12 0.041 12 0.009   12 0.039 6 0.007   2 0.004 1 0.006 1 0.007 1 0.005
B3LYP 12 0.156 14 0.111 14 0.033 14 0.165 14 0.038 14 0.038 14 0.048 14 0.044 7 0.047 14 0.015 8 0.016 13 0.049 14 0.056 14 0.027 2 0.014 14 0.060 14 0.027 2 0.014 14 0.017 1 0.012 1 0.010 1 0.013
B3LYPultrafine   1 0.104     10 0.037 1 0.029 3 0.047 1 0.038       1 0.039 1 0.049 7 0.028   1 0.053 13 0.018   1 0.010 1 0.012 1 0.010 1 0.013
B3PW91 5 0.141 14 0.105 14 0.028 14 0.158 14 0.031 14 0.031 14 0.039 14 0.036 7 0.038 14 0.010   1 0.030 14 0.049 14 0.019   8 0.047 2 0.012   1 0.001 1 0.003 1 0.002 1 0.003
mPW1PW91 5 0.134 14 0.097 13 0.023 12 0.152 14 0.025 14 0.025 14 0.033 14 0.029 14 0.029 14 0.006   1 0.024 14 0.043 14 0.013   8 0.041 1 0.005   1 0.005 1 0.003 1 0.004 1 0.003
M06-2X 1 0.045 1 0.080 13 0.019 1 0.117 13 0.019 1 0.009 1 0.019 1 0.017 1 0.017 3 0.005   1 0.018 1 0.029 3 0.004   1 0.032 3 0.005   1 0.007 1 0.006 1 0.006 1 0.005
PBEPBE 5 0.167 14 0.132 7 0.053 7 0.181 14 0.053 14 0.053 14 0.065 14 0.063 14 0.063 14 0.032 12 0.036 1 0.053 14 0.072 14 0.044   1 0.065 10 0.044   1 0.022 1 0.025 1 0.023 1 0.026
PBEPBEultrafine   1 0.120     20 0.054 1 0.041 1 0.054 1 0.052       1 0.052 1 0.061 1 0.030   1 0.065 1 0.033   1 0.022 1 0.025 1 0.023 1 0.026
PBE1PBE 1 0.056 1 0.025 1 0.025 1 0.128 13 0.025 1 0.016 1 0.026 1 0.023 1 0.023 1 0.003   1 0.023 1 0.036 1 0.003   1 0.039 1 0.005   1 0.005 1 0.003 1 0.004 1 0.003
HSEh1PBE 1 0.058 13 0.099 1 0.027 1 0.130 14 0.026 1 0.018 13 0.034 1 0.026 1 0.026 1 0.002   1 0.026 1 0.038 13 0.015   1 0.041 1 0.007   1 0.003 1 0.001 1 0.003 1 0.001
TPSSh   1 0.107 1 0.041 1 0.141 13 0.032 1 0.030 13 0.037 1 0.039   13 0.017   1 0.038 1 0.050 13 0.024   1 0.052 1 0.019   1 0.009 1 0.011 1 0.010 1 0.011
wB97X-D     13 0.020   13 0.024   13 0.028   13 0.025     13 0.026 13 0.028 13 0.015     13 0.015          
B97D3   13 0.089     13 0.041       13 0.043               13 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
Moller Plesset perturbation MP2 5 0.121 14 0.097 14 0.030 14 0.168 32 0.030 14 0.036 26 0.047 26 0.026 14 0.028 16 0.007   14 0.034 14 0.051 20 0.015 2 0.002 14 0.058 10 0.012 2 0.003 14 0.004 1 0.005 1 0.000 1 0.005
MP2=FULL 5 0.122 14 0.097 13 0.026 13 0.170 20 0.029 14 0.034 14 0.044 14 0.033 5 0.028 7 0.005   1 0.034 14 0.047 20 0.009 2 0.000 4 0.058 4 0.007 1 0.000 14 0.003 1 0.000 1 0.002 1 0.003
ROMP2 1 0.053 1 0.032 1 0.032 1 0.151 1 0.029 1 0.029 1 0.044 1 0.028 1 0.028 1 0.004   1 0.034 1 0.048 1 0.007   1 0.057     1 0.000 1 0.004 1 0.001 1 0.005
MP3         14 0.026   13 0.024         1 0.024 1 0.045 1 0.003         1 0.010 1 0.007 1 0.010 1 0.007
MP3=FULL         13 0.022   13 0.026         1 0.024 1 0.044 1 0.004         1 0.012 1 0.012 1 0.011 1 0.009
MP4 4 0.176 13 0.105     8 0.040     2 0.040 5 0.039 4 0.014   1 0.045 1 0.059 4 0.019   1 0.070 1 0.023   1 0.009 1 0.016 1 0.009 1 0.016
MP4=FULL   1 0.107     1 0.036       1 0.040       1 0.058 1 0.014   1 0.067 1 0.018   1 0.006 1 0.010 1 0.007 1 0.014
B2PLYP 1 0.058 1 0.103 1 0.035 1 0.144 15 0.033 1 0.029 1 0.043 1 0.035 1 0.035 3 0.008   1 0.037 1 0.049 15 0.018   1 0.055 3 0.016   1 0.006 1 0.009 1 0.006 1 0.010
B2PLYP=FULL 1 0.058 1 0.073 1 0.035 1 0.144 1 0.017 1 0.028 1 0.025 1 0.035 1 0.035 1 0.005   1 0.037 1 0.049 1 0.013   1 0.054 1 0.016   1 0.005 1 0.008 1 0.006 1 0.009
B2PLYP=FULLultrafine         6 0.034                                  
Configuration interaction CID 4 0.151 7 0.085 13 0.017 13 0.139 14 0.015     14 0.009 4 0.004 4 0.022                 1 0.015 1 0.013 1 0.015 1 0.013
CISD 4 0.152 7 0.088 7 0.024 7 0.140 14 0.016     13 0.010 4 0.005 4 0.021                 1 0.013 1 0.011 1 0.013 1 0.010
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
Quadratic configuration interaction QCISD 4 0.171 14 0.100 13 0.027 13 0.168 16 0.034 13 0.032 8 0.044 14 0.032 12 0.025 7 0.007   1 0.036 14 0.048 10 0.007   1 0.060 3 0.009   1 0.000 1 0.003 1 0.000 1 0.003
QCISD(T)         8 0.038     2 0.040       1 0.042 1 0.060 1 0.014   1 0.065 1 0.019   1 0.006 1 0.011 1 0.006 1 0.011
QCISD(T)=FULL         1 0.036   1 0.049           1 0.059 1 0.012 1 0.004 1 0.062 1 0.013 1 0.005        
QCISD(TQ)         1 0.037   1 0.048           1 0.059 1 0.011 1 0.004 1 0.062 1 0.015 1 0.005        
QCISD(TQ)=FULL         1 0.035   1 0.046           1 0.058   1 0.002 1 0.059 1 0.010          
Coupled Cluster CCD 4 0.168 13 0.092 13 0.023 13 0.160 20 0.028 13 0.027 7 0.036 14 0.027 5 0.021 5 0.008   1 0.028 14 0.042 7 0.004   1 0.050 1 0.003   2 0.006 1 0.004 1 0.007 1 0.004
CCSD         10 0.030     2 0.031   2 0.005   1 0.032 1 0.052 3 0.004 1 0.004 1 0.055 3 0.007 1 0.003 1 0.003 1 0.000 1 0.003 1 0.000
CCSD=FULL         3 0.025         2 0.001   1 0.031 1 0.051 3 0.003 1 0.006 1 0.052 3 0.003 1 0.006 1 0.006 1 0.006 1 0.006 1 0.003
CCSD(T)         14 0.035 2 0.038   2 0.038     2 0.013 1 0.040 4 0.060 4 0.014 1 0.005 4 0.064 4 0.018 1 0.006 2 0.005 1 0.009 1 0.005 1 0.009
CCSD(T)=FULL         2 0.035             1 0.040 2 0.058 2 0.010 1 0.003 2 0.061 2 0.012 1 0.003 2 0.002 1 0.004 1 0.003 1 0.007
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

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 14 0.137 14 0.003 14 0.133 14 0.003 14 0.116 14 0.109
density functional B1B95 14 0.183 13 0.040        
B3LYP 14 0.198 14 0.052 14 0.194 14 0.053 12 0.183 13 0.174
Moller Plesset perturbation MP2 14 0.213 14 0.050 14 0.207 14 0.049 14 0.189 14 0.184
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.