National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rFS

Species with coordinate rFS
Species Name
SO2F2 Sulfuryl fluoride
F2SO Thionyl Fluoride
FSSF Difluorodisulfane
SOF4 Sulfur tetrafluoride oxide
SF5Cl sulfur chloropentafluoride
FSN Thiazyl fluoride
SFCl Sulfur chloride fluoride
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 15 0.044
PM3 19 0.031
PM6 17 0.055
composite G2 17 0.014
G3 17 0.014
G3B3 17 0.025
G4 17 0.008
CBS-Q 17 0.011

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 17 0.083 17 0.052 17 0.016 17 0.109 21 0.041 17 0.014 17 0.010 17 0.015 17 0.015 17 0.038 2 0.045 17 0.016 17 0.010 17 0.034 4 0.048 17 0.007 17 0.034 4 0.048 3 0.013 14 0.044 9 0.045 1 0.003 1 0.060   1 0.009 16 0.033
density functional LSDA 16 0.166 2 0.019 16 0.023 16 0.174 16 0.030 16 0.030 16 0.044 16 0.042 16 0.042 16 0.009 1 0.017 14 0.048 16 0.054 16 0.021   16 0.060 14 0.024   3 0.031 14 0.007 9 0.008 1 0.063 1 0.009      
BLYP 17 0.204 17 0.158 17 0.063 17 0.220 28 0.061 17 0.073 17 0.094 17 0.092 17 0.092 17 0.046 2 0.070 15 0.099 17 0.098 17 0.067   6 0.112 6 0.075   3 0.083 14 0.052 9 0.053 1 0.121 1 0.071   1 0.088 1 0.056
B1B95 17 0.150 1 0.017 17 0.018 17 0.160 17 0.022 17 0.022 17 0.031 17 0.029 17 0.029 17 0.008 1 0.004 15 0.033 17 0.044 17 0.010   17 0.047 21 0.011   3 0.024 14 0.006 9 0.006 1 0.051 1 0.005   1 0.039 1 0.005
B3LYP 17 0.166 17 0.118 17 0.033 17 0.180 17 0.040 17 0.040 17 0.054 17 0.051 17 0.051 17 0.014 2 0.026 17 0.056 17 0.064 17 0.029 4 0.023 17 0.069 17 0.032 4 0.025 3 0.044 14 0.016 9 0.016 1 0.076 1 0.022   1 0.058 1 0.024
B3LYPultrafine   6 0.118     17 0.040 6 0.043 6 0.057 6 0.055   2 0.009 2 0.026 11 0.053 13 0.062 13 0.028   13 0.067 17 0.029   1 0.053 12 0.016 7 0.015 1 0.076 1 0.022   1 0.058 1 0.024
B3PW91 17 0.161 17 0.112 17 0.028 17 0.173 17 0.033 17 0.033 17 0.044 17 0.042 17 0.042 17 0.010 2 0.014 15 0.046 17 0.056 17 0.021   6 0.062 8 0.023   3 0.035 14 0.008 9 0.007 1 0.064 1 0.009   1 0.048 1 0.014
mPW1PW91 17 0.153 17 0.103 17 0.022 17 0.164 17 0.027 17 0.027 17 0.036 17 0.034 17 0.034 17 0.007 2 0.005 15 0.038 17 0.049 17 0.013   15 0.052 15 0.016   3 0.027 14 0.004 9 0.003 1 0.055 1 0.001   1 0.042 1 0.009
M06-2X 15 0.130 15 0.086 26 0.015 15 0.144 17 0.018 15 0.020 15 0.026 15 0.024 15 0.024 17 0.008 18 0.006 15 0.028 15 0.039 17 0.008   15 0.040 17 0.009   3 0.015 14 0.007 9 0.007 1 0.038 1 0.006   1 0.033 1 0.004
PBEPBE 17 0.191 17 0.143 17 0.049 17 0.205 17 0.058 17 0.058 17 0.075 17 0.073 17 0.073 17 0.034 2 0.047 15 0.079 17 0.083 17 0.050   15 0.091 15 0.054   3 0.065 14 0.036 9 0.036 1 0.098 1 0.045   1 0.073 1 0.040
PBEPBEultrafine   6 0.144     13 0.056 6 0.061 6 0.078 6 0.077   2 0.030 2 0.047 11 0.074 13 0.080 13 0.048   13 0.087 13 0.052   1 0.075 12 0.036 7 0.034 1 0.098 1 0.046   1 0.073 1 0.040
PBE1PBE 13 0.148 1 0.021 13 0.019 13 0.161 15 0.023 13 0.025 13 0.034 13 0.031 13 0.031 13 0.006 2 0.004 13 0.035 13 0.046 13 0.012   13 0.049 13 0.014   1 0.032 12 0.004 7 0.003 1 0.053 1 0.003   1 0.042 1 0.008
HSEh1PBE 15 0.161 17 0.104 15 0.023 15 0.169 17 0.028 15 0.029 17 0.038 15 0.036 15 0.036 15 0.007 2 0.007 15 0.040 15 0.051 17 0.015   15 0.054 15 0.018   3 0.029 14 0.004 9 0.003 1 0.057 1 0.001   1 0.044 1 0.010
TPSSh 6 0.175 11 0.117 11 0.031 11 0.179 17 0.034 11 0.039 17 0.043 11 0.048 6 0.054 17 0.013 2 0.024 11 0.051 11 0.059 17 0.023 2 0.023 11 0.063 11 0.029 2 0.025 1 0.053 10 0.015 5 0.010 1 0.075 1 0.019   1 0.056 1 0.023
wB97X-D 6 0.158 6 0.103 17 0.018 6 0.164 17 0.020 6 0.028 17 0.027 6 0.036 17 0.025 6 0.007 2 0.005 17 0.027 17 0.033 17 0.010 2 0.004 6 0.053 17 0.011 2 0.006 1 0.032 5 0.005   1 0.054 1 0.003   1 0.041 1 0.007
B97D3 2 0.125 13 0.109 2 0.051 2 0.197 13 0.046 2 0.053 13 0.060 2 0.080 13 0.057 2 0.030 17 0.029 13 0.076 2 0.087 13 0.037 2 0.045 2 0.100 13 0.050 2 0.048 1 0.077 1 0.043   1 0.101 1 0.045   1 0.070 17 0.050
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 17 0.145 17 0.110 17 0.028 17 0.195 30 0.032 17 0.039 17 0.056 28 0.033 17 0.040 19 0.009 2 0.031 17 0.048 17 0.061 23 0.016 2 0.024 17 0.071 19 0.021 2 0.028 3 0.051 14 0.007 9 0.006 1 0.097 1 0.021   1 0.058 1 0.014
MP2=FULL 17 0.145 17 0.110 17 0.028 17 0.195 19 0.034 17 0.036 17 0.052 17 0.040 17 0.040 19 0.007 2 0.030 15 0.049 17 0.059 19 0.014 2 0.021 17 0.068 17 0.018 2 0.025 3 0.051 10 0.008 9 0.005 1 0.097 1 0.020   1 0.055 1 0.008
MP3         17 0.026   17 0.028       2 0.007 11 0.022 11 0.041 11 0.006         3 0.029 14 0.016 9 0.016 1 0.054 1 0.022   1 0.046 1 0.000
MP3=FULL   6 0.095 6 0.022 6 0.168 17 0.020 6 0.025 17 0.026 6 0.023 6 0.023 6 0.014 2 0.009 11 0.021 11 0.040 11 0.008   6 0.048 2 0.004   1 0.034 10 0.018 5 0.018 1 0.053 1 0.023   1 0.044 1 0.006
MP4   17 0.122     17 0.044       17 0.048   2 0.042 13 0.056 13 0.065 11 0.023   13 0.079 9 0.031   3 0.059 14 0.011 9 0.012 1 0.104 1 0.029   1 0.069 1 0.024
MP4=FULL   13 0.119     13 0.040       13 0.047   2 0.040   13 0.064 9 0.019   13 0.076 9 0.026   1 0.079 12 0.009 7 0.008 1 0.103 1 0.028   1 0.066 1 0.017
B2PLYP 11 0.153 11 0.109 11 0.026 11 0.182 15 0.034 11 0.036 11 0.050 11 0.043 11 0.043 13 0.010 2 0.029 11 0.049 11 0.057 15 0.019   11 0.064 17 0.026   1 0.062 10 0.011 5 0.005 1 0.085 1 0.023   1 0.057 1 0.020
B2PLYP=FULL 11 0.153 11 0.109 11 0.026 11 0.182 11 0.035 11 0.035 11 0.049 11 0.043 11 0.043 11 0.008 2 0.029 11 0.048 11 0.057 11 0.021   11 0.063 11 0.025   1 0.061 10 0.010 5 0.004 1 0.085 1 0.023   1 0.057 1 0.018
B2PLYP=FULLultrafine 6 0.160 6 0.117 6 0.033 6 0.191 22 0.038 6 0.040 6 0.057 6 0.051 6 0.051 6 0.011 2 0.029 6 0.057 22 0.062 22 0.023   6 0.073 22 0.027   1 0.061 5 0.014 2 0.018 1 0.085 1 0.023 2 0.020 1 0.057 1 0.018
Configuration interaction CID   17 0.079 17 0.012 17 0.145 17 0.012     17 0.009     2 0.021   2 0.040 2 0.018         1 0.022 12 0.032 7 0.033 1 0.040 1 0.035   1 0.034 1 0.012
CISD   17 0.081 17 0.013 17 0.146 17 0.013     17 0.010     2 0.019   2 0.042 2 0.016         1 0.024 12 0.031 7 0.032 1 0.042 1 0.033   1 0.036 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   17 0.106 17 0.026 17 0.180 19 0.032 17 0.032 17 0.044 17 0.030 15 0.030 15 0.006 2 0.007 15 0.035 17 0.052 17 0.006   15 0.057 11 0.008   3 0.039 14 0.010 9 0.009 1 0.068 1 0.008   1 0.056 1 0.008
QCISD(T)         17 0.039     6 0.045     2 0.022 15 0.046 15 0.061 15 0.014   15 0.068 11 0.020   1 0.064 12 0.005 7 0.006 1 0.084 1 0.010   1 0.063 1 0.017
QCISD(T)=FULL         6 0.038   6 0.054       2 0.019   6 0.063 6 0.013 2 0.010 2 0.086 2 0.024 2 0.012 1 0.062 5 0.003   1 0.083 1 0.008   1 0.060 1 0.010
QCISD(TQ)         1 0.043   1 0.077       1 0.019   1 0.084 1 0.019   1 0.100                    
QCISD(TQ)=FULL         1 0.039   1 0.073           1 0.082     1 0.096                    
Coupled Cluster CCD   17 0.095 17 0.021 17 0.168 21 0.026 17 0.027 17 0.037 17 0.023 15 0.024 15 0.009 2 0.002 15 0.028 17 0.046 15 0.005   15 0.051 11 0.005   3 0.031 14 0.015 9 0.014 1 0.059 1 0.017   1 0.048 1 0.002
CCSD         19 0.030 1 0.030 1 0.042 1 0.030 1 0.030 8 0.005 2 0.003 13 0.030 15 0.050 17 0.005 2 0.006 13 0.052 6 0.007 2 0.004 1 0.044 12 0.011 7 0.011 1 0.063 1 0.012   1 0.053 1 0.006
CCSD=FULL         15 0.026         8 0.008 2 0.001 13 0.029 13 0.046 15 0.005 2 0.009 13 0.049 11 0.005 2 0.008 1 0.042 12 0.014 7 0.014 1 0.061 1 0.014   1 0.050 1 0.001
CCSD(T)         17 0.038 6 0.041 2 0.069 6 0.044 2 0.056 2 0.010 2 0.019 15 0.044 17 0.059 17 0.012 2 0.011 13 0.068 11 0.018 2 0.014 1 0.061 12 0.005 7 0.005 1 0.081 1 0.007   1 0.061 1 0.015
CCSD(T)=FULL         15 0.036           2 0.017 15 0.043 10 0.065 15 0.010 2 0.008 15 0.063 4 0.018 2 0.010 3 0.048 14 0.006 7 0.006 1 0.080 1 0.005   1 0.058 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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ 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 17 0.142 17 0.007 17 0.137 17 0.007 17 0.116 17 0.108     17 0.036
density functional LSDA                 1 0.010
BLYP                 2 0.062
B1B95                 2 0.004
B3LYP 17 0.222 17 0.058 17 0.217 17 0.059 17 0.199 17 0.193     17 0.011
B3LYPultrafine                 2 0.020
B3PW91                 2 0.008
mPW1PW91                 2 0.001
M06-2X                 2 0.007
PBEPBE                 17 0.022
PBEPBEultrafine                 2 0.040
PBE1PBE                 2 0.002
HSEh1PBE                 2 0.002
TPSSh                 2 0.017
wB97X-D 6 0.207 6 0.043 6 0.202 6 0.044 6 0.184 6 0.176     2 0.003
B97D3                 2 0.038
Moller Plesset perturbation MP2 17 0.265 17 0.063 17 0.254 17 0.063 17 0.235 17 0.230     17 0.008
MP2=FULL                 2 0.017
MP3                 2 0.016
MP3=FULL                 2 0.018
MP4                 1 0.033
MP4=FULL                 2 0.023
B2PLYP                 2 0.020
B2PLYP=FULL                 2 0.020
B2PLYP=FULLultrafine                 2 0.020
Configuration interaction CID                 2 0.028
CISD                 2 0.027
Quadratic configuration interaction QCISD                 2 0.004
QCISD(T)                 2 0.009
QCISD(T)=FULL                 2 0.008
QCISD(TQ)                 1 0.005
Coupled Cluster CCD                 2 0.012
CCSD                 2 0.008
CCSD=FULL                 2 0.010
CCSD(T)                 2 0.007
CCSD(T)=FULL                 2 0.005
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.