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Comparison of experiment and theory for rFS

Species with coordinate rFS
Species Name
SO2F2 Sulfuryl fluoride
F2SO Thionyl Fluoride
SOF4 Sulfur tetrafluoride oxide
SF5Cl sulfur chloropentafluoride
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 11 0.035
PM3 11 0.016
PM6 13 0.014
composite G2 13 0.011
G3 13 0.011
G3B3 13 0.025
G4 13 0.008
CBS-Q 13 0.007

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 13 0.094 13 0.055 13 0.014 13 0.116 13 0.049 13 0.011 13 0.009 13 0.015 13 0.015 13 0.036 13 0.014 13 0.011 13 0.032 13 0.007 13 0.031 11 0.040 7 0.042
density functional LSDA 13 0.179 13 0.024 13 0.024 13 0.177 13 0.032 13 0.032 13 0.043 13 0.040 13 0.040 13 0.010 13 0.046 13 0.054 13 0.021 13 0.058 13 0.023 11 0.008 7 0.007
SVWN   13 0.114     13 0.032 13 0.032 13 0.043 13 0.040 13 0.040 13 0.010   13 0.054 13 0.021 13 0.058 13 0.023 11 0.008 7 0.007
BLYP 13 0.225 13 0.162 13 0.062 13 0.226 22 0.062 13 0.074 13 0.091 13 0.089 13 0.089 13 0.047 13 0.097 13 0.098 13 0.066 4 0.106 4 0.071 11 0.050 7 0.050
B1B95 13 0.167 13 0.019 13 0.019 13 0.166 13 0.025 13 0.025 13 0.031 13 0.029 13 0.029 13 0.008 13 0.032 13 0.045 13 0.011 13 0.046 15 0.012 11 0.006 7 0.006
B3LYP 13 0.185 13 0.122 13 0.034 13 0.187 13 0.043 13 0.043 13 0.053 13 0.050 13 0.050 13 0.016 13 0.055 13 0.065 13 0.029 13 0.068 13 0.032 11 0.016 7 0.015
B3LYPultrafine   4 0.121     13 0.043 4 0.047 4 0.054 4 0.053     9 0.050 11 0.061 11 0.028 11 0.064 13 0.029 11 0.016 7 0.015
B3PW91 13 0.179 13 0.116 13 0.029 13 0.180 13 0.036 13 0.036 13 0.044 13 0.041 13 0.041 13 0.011 13 0.045 13 0.057 13 0.021 4 0.058 6 0.023 11 0.009 7 0.007
mPW1PW91 13 0.170 13 0.107 13 0.023 13 0.171 13 0.030 13 0.030 13 0.037 13 0.033 13 0.033 13 0.007 13 0.037 13 0.050 13 0.015 13 0.051 13 0.016 11 0.004 7 0.003
M06-2X 13 0.138 13 0.087 22 0.015 13 0.146 13 0.021 13 0.021 13 0.026 13 0.024 13 0.024 15 0.007 13 0.027 13 0.040 15 0.008 13 0.040 15 0.009 11 0.006 7 0.006
PBEPBE 13 0.211 13 0.147 13 0.049 13 0.211 13 0.060 13 0.060 13 0.074 13 0.071 13 0.071 13 0.035 13 0.078 13 0.083 13 0.050 13 0.089 13 0.053 11 0.035 7 0.034
PBEPBEultrafine   4 0.145     11 0.057 4 0.065 4 0.076 4 0.075     9 0.071 11 0.079 11 0.048 11 0.085 11 0.051 11 0.035 7 0.034
PBE1PBE 11 0.157 11 0.020 11 0.020 11 0.163 11 0.026 11 0.026 11 0.033 11 0.030 11 0.030 11 0.006 11 0.034 11 0.045 11 0.012 11 0.047 11 0.014 11 0.004 7 0.003
HSEh1PBE 13 0.170 13 0.108 13 0.024 13 0.172 13 0.030 13 0.030 13 0.038 13 0.035 13 0.035 13 0.008 13 0.039 13 0.051 13 0.016 13 0.053 13 0.018 11 0.005 7 0.004
TPSSh 4 0.203 9 0.117 9 0.031 9 0.181 13 0.036 9 0.039 13 0.043 9 0.045 4 0.053 13 0.014 9 0.048 9 0.058 13 0.024 9 0.059 9 0.027 9 0.015 5 0.010
wB97X-D 4 0.185 4 0.107 13 0.020 4 0.172 13 0.022 4 0.032 13 0.026 4 0.036 13 0.024 4 0.007 13 0.026 13 0.033 13 0.010 4 0.050 13 0.011 4 0.005  
B97D3   9 0.062     9 0.031       9 0.031           9 0.023    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 13 0.163 13 0.111 13 0.028 13 0.198 22 0.034 13 0.040 13 0.050 22 0.029 13 0.035 15 0.009 13 0.042 13 0.058 13 0.015 13 0.065 15 0.018 11 0.004 7 0.006
MP2=FULL 13 0.162 13 0.111 13 0.028 13 0.197 13 0.037 13 0.037 13 0.047 13 0.035 13 0.035 15 0.008 13 0.041 13 0.057 13 0.012 13 0.062 15 0.014 7 0.006 7 0.005
MP3         13 0.027   13 0.026       9 0.018 9 0.038 9 0.007     11 0.015 7 0.016
MP3=FULL   4 0.095 4 0.024 4 0.175 13 0.021 4 0.026 13 0.024 4 0.019 4 0.019 4 0.012 9 0.017 9 0.037 9 0.008 4 0.041   9 0.017 5 0.018
MP4   13 0.125     13 0.044       13 0.043   11 0.047 11 0.060 9 0.019 11 0.069 7 0.022 11 0.008 7 0.011
MP4=FULL   11 0.117     11 0.038       11 0.040     11 0.059 7 0.013 11 0.066 7 0.017 11 0.006 7 0.008
B2PLYP 9 0.165 9 0.106 9 0.025 9 0.181 11 0.035 9 0.035 9 0.044 9 0.038 9 0.038 11 0.009 9 0.042 9 0.053 11 0.018 9 0.056 11 0.021 9 0.008 5 0.005
B2PLYP=FULL 9 0.165 9 0.106 9 0.025 9 0.180 9 0.034 9 0.034 9 0.043 9 0.037 9 0.037 9 0.008 9 0.042 9 0.052 9 0.018 9 0.055 9 0.020 9 0.008 5 0.004
B2PLYP=FULLultrafine 4 0.187 4 0.115 4 0.035 4 0.193 4 0.041 4 0.041 4 0.050 4 0.045 4 0.045 4 0.011 4 0.049 4 0.061 4 0.022 4 0.063 4 0.025 4 0.011  
Configuration interaction CID   13 0.080 13 0.012 13 0.148 13 0.013     13 0.008               11 0.031 7 0.033
CISD   13 0.081 13 0.013 13 0.150 13 0.013     13 0.008               11 0.031 7 0.032
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   13 0.105 13 0.025 13 0.185 15 0.033 13 0.033 13 0.041 13 0.027 13 0.027 13 0.007 13 0.032 13 0.051 15 0.006 13 0.054 9 0.006 11 0.009 7 0.010
QCISD(T)         13 0.040     4 0.037     13 0.042 13 0.059 13 0.013 13 0.064 9 0.016 11 0.005 7 0.006
QCISD(T)=FULL         4 0.038   4 0.046         4 0.057 4 0.011     4 0.002  
Coupled Cluster CCD   13 0.096 13 0.021 13 0.173 15 0.029 13 0.029 13 0.035 13 0.021 13 0.021 13 0.009 13 0.025 13 0.045 13 0.005 13 0.047 9 0.005 11 0.013 7 0.014
CCSD         15 0.031         6 0.004 11 0.026 13 0.049 15 0.005 11 0.047 4 0.006 11 0.011 7 0.011
CCSD=FULL         13 0.026         6 0.007 11 0.025 11 0.044 13 0.005 11 0.044 9 0.005 11 0.013 7 0.014
CCSD(T)         13 0.039 4 0.040   4 0.036     13 0.040 13 0.057 13 0.012 9 0.064 9 0.015 11 0.005 7 0.005
CCSD(T)=FULL         13 0.035           13 0.039 8 0.063 13 0.009 13 0.059 2 0.013 11 0.006 5 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z

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 13 0.150 13 0.005 13 0.144 13 0.005 13 0.123 13 0.114
density functional B3LYP 13 0.231 13 0.059 13 0.225 13 0.059 13 0.207 13 0.200
wB97X-D 4 0.215 4 0.044 4 0.208 4 0.043 4 0.189 4 0.181
Moller Plesset perturbation MP2 13 0.268 13 0.060 13 0.256 13 0.059 13 0.234 13 0.229
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.