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 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 13 0.085
PM3 37 0.032
PM6 19 0.053
composite G2 25 0.007
G3 26 0.007
G3B3 24 0.038
G3MP2 13 0.007
G4 13 0.009
CBS-Q 20 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 aug-cc-p(Q+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 24 0.086 26 0.056 26 0.014 26 0.110 39 0.008 26 0.007 26 0.004 26 0.011 26 0.011 26 0.029 26 0.032 13 0.010 26 0.011 26 0.025 16 0.030 26 0.009 24 0.024 14 0.030 26 0.032 3 0.031   7 0.032 3 0.030 13 0.008 26 0.024
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 0.027 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   5 0.033 1 0.031 1 0.015 1 0.024
density functional LSDA 14 0.146 26 0.103 26 0.022 14 0.154 14 0.026 26 0.026 26 0.036 14 0.033 26 0.034 26 0.008   1 0.026 26 0.045 26 0.018   26 0.049 1 0.007   7 0.009 3 0.005   7 0.010 3 0.006    
BLYP 24 0.193 26 0.147 26 0.059 26 0.201 39 0.062 26 0.067 26 0.082 26 0.079 26 0.079 26 0.044 13 0.051 13 0.085 26 0.086 26 0.060   20 0.092 13 0.063   7 0.049 3 0.046   7 0.050 3 0.047 13 0.092 13 0.062
B1B95 24 0.146 13 0.088 24 0.020 24 0.153 26 0.022 24 0.024 24 0.031 24 0.028 24 0.028 24 0.005 13 0.003 13 0.027 24 0.041 24 0.009   24 0.040 18 0.009   8 0.004 3 0.003   7 0.004 3 0.003 2 0.043 13 0.010
B3LYP 24 0.158 26 0.111 26 0.033 26 0.167 26 0.038 26 0.038 26 0.048 26 0.045 19 0.046 26 0.016 20 0.018 13 0.049 26 0.056 26 0.028 14 0.022 26 0.060 26 0.028 14 0.022 26 0.017 3 0.017   7 0.018 3 0.017 13 0.059 13 0.030
B3LYPultrafine   13 0.111     22 0.038 13 0.039 15 0.049 13 0.045   13 0.016 13 0.019 13 0.048 13 0.056 19 0.028   13 0.060 17 0.023   7 0.018 3 0.017   7 0.018 3 0.017 13 0.059 13 0.030
B3PW91 17 0.151 26 0.105 26 0.028 26 0.160 26 0.032 26 0.032 26 0.039 26 0.036 19 0.037 26 0.011 13 0.011 13 0.039 26 0.049 26 0.020   20 0.050 15 0.020   7 0.010 3 0.008   7 0.011 3 0.009 13 0.050 13 0.021
mPW1PW91 17 0.144 26 0.098 25 0.022 24 0.153 26 0.026 26 0.026 26 0.033 26 0.029 26 0.029 26 0.006 13 0.005 13 0.032 26 0.043 26 0.013   20 0.044 13 0.015   7 0.005 3 0.004   7 0.006 3 0.004 13 0.044 13 0.015
M06-2X 13 0.117 13 0.082 25 0.018 13 0.134 13 0.019 13 0.018 13 0.024 13 0.021 13 0.021 15 0.005 13 0.002 13 0.023 13 0.034 15 0.007   13 0.035 15 0.008   7 0.004 3 0.003   7 0.004 3 0.003 13 0.034 13 0.009
PBEPBE 17 0.179 26 0.133 19 0.049 19 0.187 26 0.054 26 0.054 26 0.066 26 0.063 26 0.063 26 0.033 24 0.037 13 0.068 26 0.073 26 0.045   13 0.078 22 0.046   7 0.035 3 0.031   7 0.035 3 0.032 13 0.077 13 0.048
PBEPBEultrafine   13 0.133     32 0.054 13 0.054 13 0.066 13 0.063   13 0.033 13 0.037 13 0.068 13 0.073 13 0.045   13 0.078 13 0.048   7 0.035 3 0.031   7 0.035 3 0.032 13 0.077 13 0.048
PBE1PBE 13 0.141 13 0.022 13 0.022 13 0.152 13 0.025 13 0.026 13 0.033 13 0.029 13 0.029 13 0.006 13 0.005 13 0.032 13 0.043 13 0.013   13 0.045 13 0.015   7 0.005 3 0.004   7 0.005 3 0.004 13 0.043 13 0.015
HSEh1PBE 13 0.142 25 0.099 13 0.023 13 0.154 26 0.027 13 0.027 13 0.034 13 0.031 13 0.031 13 0.007 13 0.007 13 0.034 13 0.044 25 0.015   13 0.046 13 0.016   7 0.006 3 0.005   7 0.007 3 0.005 13 0.045 13 0.016
TPSSh 13 0.161 13 0.114 13 0.034 13 0.169 17 0.034 13 0.039 17 0.041 13 0.044 13 0.044 26 0.017 13 0.018 13 0.047 13 0.057 17 0.025 13 0.022 13 0.059 13 0.028 13 0.022 7 0.017 3 0.016   7 0.018 3 0.017 13 0.058 13 0.028
wB97X-D 13 0.143 13 0.098 26 0.022 13 0.151 26 0.025 13 0.026 26 0.030 13 0.029 26 0.027 13 0.005 13 0.005 26 0.029 26 0.036 26 0.014 7 0.008 13 0.045 26 0.015 13 0.008 6 0.004 2 0.003   6 0.005 2 0.004 13 0.044 13 0.014
B97D3 13 0.181 26 0.134 13 0.048 13 0.190 26 0.053 13 0.053 26 0.064 13 0.060 26 0.060 13 0.031 26 0.033 26 0.065 13 0.072 26 0.042 13 0.037 13 0.076 26 0.044 13 0.037 6 0.033 2 0.030   6 0.034 2 0.030 13 0.074 13 0.044
B97D3ultrafine                                 4 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(T+d)Z aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 17 0.129 26 0.098 26 0.028 26 0.170 44 0.031 26 0.035 38 0.046 38 0.027 26 0.028 28 0.007 13 0.007 14 0.034 26 0.051 39 0.014 14 0.006 26 0.057 22 0.014 8 0.007 26 0.004 3 0.008   7 0.005 3 0.009 13 0.055 13 0.015
MP2=FULL 17 0.128 26 0.097 25 0.025 25 0.171 32 0.030 26 0.033 26 0.043 26 0.031 17 0.028 19 0.005 13 0.006 13 0.033 26 0.048 32 0.009 14 0.004 16 0.055 16 0.011 13 0.004 26 0.003 7 0.004 2 0.001 7 0.004 7 0.007 13 0.052 13 0.009
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 0.008 1 0.034 1 0.048 1 0.007   1 0.057     1 0.000 1 0.004   1 0.001 1 0.005 1 0.056 1 0.011
MP3         26 0.026   19 0.024       12 0.008 13 0.020 13 0.041 13 0.003         7 0.011 3 0.005   7 0.010 3 0.004 12 0.041 12 0.002
MP3=FULL   12 0.091 12 0.021 12 0.160 19 0.022 12 0.024 23 0.027 12 0.017 12 0.017 12 0.011 12 0.010 13 0.020 13 0.039 13 0.004   12 0.040 12 0.003   7 0.013 3 0.009   7 0.012 3 0.006 12 0.038 12 0.005
MP4 8 0.176 25 0.105     20 0.039     2 0.040 17 0.037 8 0.014 8 0.013 13 0.042 13 0.056 16 0.018   9 0.062 9 0.022   7 0.011 3 0.018   7 0.011 3 0.018 2 0.072 8 0.021
MP4=FULL   13 0.105     13 0.036       13 0.035   8 0.011   13 0.055 13 0.015   9 0.059 9 0.017   7 0.009 3 0.013   7 0.010 3 0.016 8 0.056 8 0.015
B2PLYP 13 0.142 13 0.104 13 0.028 13 0.167 15 0.033 13 0.034 13 0.045 13 0.037 9 0.035 15 0.011 13 0.013 13 0.041 13 0.052 15 0.018   13 0.057 16 0.022   7 0.011 3 0.013   7 0.012 3 0.013 13 0.056 13 0.023
B2PLYP=FULL 13 0.142 13 0.102 13 0.028 13 0.167 13 0.033 13 0.034 13 0.043 13 0.037 13 0.037 13 0.009 13 0.013 13 0.041 13 0.052 13 0.019   13 0.057 13 0.022   7 0.011 3 0.012   7 0.011 3 0.013 13 0.055 13 0.021
B2PLYP=FULLultrafine 13 0.142 13 0.104 13 0.028 13 0.167 19 0.034 13 0.034 13 0.044 13 0.037 13 0.037 13 0.009 13 0.013 13 0.041 13 0.052 13 0.019   13 0.056 13 0.022   6 0.011 7 0.013 2 0.010 6 0.012 7 0.015 13 0.055 13 0.021
Configuration interaction CID 8 0.151 19 0.080 25 0.016 25 0.139 26 0.014     26 0.009 8 0.004 8 0.022 13 0.023   13 0.027 13 0.016         7 0.022 3 0.014   7 0.022 3 0.014 13 0.025 7 0.013
CID=FULL         1 0.027                           1 0.003 1 0.001   1 0.002      
CISD 8 0.152 19 0.082 19 0.020 19 0.140 26 0.015     25 0.009 8 0.005 8 0.021 13 0.022   13 0.028 13 0.016         7 0.021 3 0.013   7 0.021 3 0.012 9 0.027 3 0.005
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 aug-cc-p(Q+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 8 0.171 26 0.099 25 0.027 25 0.168 28 0.033 25 0.031 20 0.041 26 0.029 24 0.025 19 0.006 13 0.005 13 0.029 26 0.047 22 0.006   13 0.051 15 0.008   7 0.005 3 0.004   7 0.005 3 0.004 13 0.049 7 0.010
QCISD(T)         20 0.037     14 0.033     13 0.009 13 0.036 13 0.053 13 0.012   13 0.059 11 0.016   7 0.007 3 0.012   7 0.007 3 0.013 7 0.063 13 0.016
QCISD(T)=FULL         7 0.035   13 0.043       13 0.007   13 0.052 9 0.010 13 0.004 13 0.056 13 0.012 7 0.006 6 0.006 2 0.008   6 0.006 2 0.011 13 0.054 13 0.010
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 8 0.168 25 0.092 25 0.023 25 0.160 32 0.028 25 0.027 19 0.035 26 0.024 17 0.020 17 0.007 13 0.006 13 0.023 26 0.042 19 0.003   13 0.045 13 0.004   8 0.009 3 0.002   7 0.009 3 0.002 9 0.042 7 0.004
CCSD         22 0.030 13 0.030 13 0.038 14 0.024 13 0.023 15 0.006 13 0.005 13 0.026 13 0.045 15 0.004 13 0.005 13 0.048 15 0.006 3 0.002 13 0.006 3 0.002   7 0.006 3 0.002 13 0.046 7 0.007
CCSD=FULL         15 0.027         15 0.007 13 0.006 13 0.025 13 0.044 15 0.003 9 0.006 13 0.046 15 0.003 3 0.005 13 0.008 3 0.004 2 0.008 7 0.008 3 0.002 9 0.043 3 0.003
CCSD(T)         26 0.035 14 0.035 13 0.045 14 0.032 13 0.031 13 0.009 14 0.008 13 0.035 16 0.054 16 0.012 3 0.007 16 0.059 16 0.016 3 0.009 14 0.005 3 0.011   7 0.006 3 0.011 3 0.064 3 0.018
CCSD(T)=FULL         14 0.033           9 0.007 13 0.034 14 0.051 14 0.009 9 0.003 14 0.055 14 0.011 9 0.003 14 0.004 3 0.006   7 0.005 3 0.009 9 0.051 9 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 aug-cc-pV(T+d)Z aug-cc-p(Q+d)Z 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 26 0.138 26 0.002 26 0.134 26 0.003 26 0.117 26 0.110     26 0.028
ROHF                 1 0.032
density functional BLYP                 13 0.050
B1B95 26 0.185 13 0.040             13 0.003
B3LYP 26 0.200 26 0.053 26 0.197 26 0.053 24 0.183 25 0.176     26 0.018
B3LYPultrafine                 13 0.019
B3PW91                 13 0.011
mPW1PW91                 13 0.005
M06-2X                 13 0.003
PBEPBE                 26 0.033
PBEPBEultrafine                 13 0.036
PBE1PBE                 13 0.005
HSEh1PBE                 13 0.006
TPSSh                 13 0.018
wB97X-D 13 0.184 13 0.038 13 0.181 13 0.038 13 0.164 13 0.156     13 0.005
B97D3                 13 0.033
Moller Plesset perturbation MP2 26 0.217 26 0.051 26 0.210 26 0.050 26 0.192 26 0.187     26 0.007
MP2=FULL                 13 0.003
ROMP2                 1 0.000
MP3                 12 0.009
MP3=FULL                 12 0.011
MP4                 12 0.010
MP4=FULL                 12 0.009
B2PLYP                 13 0.012
B2PLYP=FULL                 13 0.011
B2PLYP=FULLultrafine                 13 0.011
Configuration interaction CID                 13 0.023
CISD                 13 0.023
Quadratic configuration interaction QCISD                 13 0.004
QCISD(T)                 13 0.005
QCISD(T)=FULL                 13 0.004
Coupled Cluster CCD                 13 0.008
CCSD                 13 0.005
CCSD=FULL                 13 0.007
CCSD(T)                 13 0.004
CCSD(T)=FULL                 13 0.003
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.