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Comparison of experiment and theory for rSCl

Species with coordinate rSCl
Species Name
SOCl2 thionyl chloride
SO2Cl2 Sulfuryl chloride
S2Cl2 Disulfur dichloride
SCl2 Sulfur dichloride
SF5Cl sulfur chloropentafluoride
SCl sulfur monochloride
ClS2 Sulfur chloride
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 0.137
PM3 15 0.043
PM6 13 0.032
composite G2 13 0.018
G3 15 0.033
G3B3 15 0.054
G4 12 0.026
CBS-Q 13 0.035

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-pCVDZ cc-pCVTZ
hartree fock HF 15 0.081 15 0.352 15 0.036 15 0.175 31 0.038 15 0.033 15 0.032 15 0.031 15 0.031 15 0.034 13 0.040 14 0.030 15 0.030 15 0.031 8 0.014 15 0.030 15 0.032 5 0.010 15 0.036 5 0.009 1 0.039 1 0.011
ROHF   3 0.427 3 0.021 2 0.225 3 0.024 3 0.024 3 0.026 3 0.032 2 0.038     2 0.042 3 0.035 3 0.022 2 0.014 2 0.043 2 0.020 2 0.014 2 0.011 2 0.011 1 0.040 1 0.012
density functional LSDA 15 0.152 15 0.198 15 0.032 15 0.204 15 0.033 15 0.033 15 0.035 15 0.047 15 0.047 15 0.021   5 0.035 15 0.039 15 0.022   15 0.036 5 0.014   5 0.014 5 0.013    
SVWN   15 0.238     14 0.034 5 0.027 14 0.036 5 0.036 5 0.036 5 0.015   10 0.044 5 0.033 5 0.015   5 0.030 5 0.014   5 0.014 5 0.013    
BLYP 15 0.209 14 0.314 15 0.105 14 0.283 25 0.084 15 0.102 15 0.105 15 0.123 15 0.123 13 0.071   5 0.101 15 0.110 15 0.083   8 0.106 1 0.058   5 0.063 5 0.062 1 0.081 1 0.046
B1B95 15 0.143 15 0.218 15 0.029 15 0.199 11 0.026 15 0.028 15 0.030 15 0.039 15 0.039 15 0.020   5 0.031 15 0.034 15 0.020   15 0.030 11 0.020   5 0.011 5 0.010 1 0.023 1 0.007
B3LYP 15 0.164 15 0.266 15 0.055 15 0.231 15 0.056 15 0.056 15 0.058 15 0.072 9 0.073 15 0.037 5 0.029 14 0.067 15 0.062 15 0.042 5 0.026 13 0.068 15 0.043 5 0.026 15 0.033 5 0.032 1 0.054 1 0.022
B3LYPultrafine   1 0.243     13 0.053 1 0.048 8 0.055 1 0.060       5 0.066 5 0.062 12 0.044   5 0.061 11 0.032   5 0.033 5 0.032 1 0.053 1 0.021
B3PW91 9 0.150 14 0.249 15 0.036 15 0.210 15 0.036 15 0.036 15 0.038 15 0.048 9 0.049 13 0.023   5 0.045 15 0.044 15 0.025   8 0.039 5 0.011   5 0.017 5 0.017 1 0.035 1 0.003
mPW1PW91 9 0.141 15 0.237 11 0.026 15 0.199 15 0.028 15 0.028 15 0.030 15 0.039 15 0.039 15 0.021   5 0.038 15 0.035 13 0.016   11 0.033 5 0.019   5 0.013 5 0.013 1 0.029 1 0.002
M06-2X 5 0.126 5 0.223 15 0.018 5 0.188 15 0.025 5 0.026 5 0.028 5 0.035 5 0.035 9 0.013   5 0.035 5 0.034 9 0.013   5 0.034 9 0.013   5 0.010 5 0.010 1 0.029 1 0.001
PBEPBE 9 0.175 15 0.277 9 0.063 9 0.239 13 0.061 13 0.061 13 0.062 13 0.075 15 0.080 15 0.039 7 0.035 5 0.066 15 0.066 13 0.042   5 0.060 13 0.049   5 0.032 5 0.031 1 0.049 1 0.017
PBEPBEultrafine   1 0.242     16 0.064 1 0.046 1 0.048 1 0.057       5 0.066 5 0.063 5 0.043   5 0.060 5 0.042   5 0.032 5 0.031 1 0.048 1 0.017
PBE1PBE 5 0.142 5 0.016 5 0.016 5 0.195 14 0.027 5 0.025 5 0.028 5 0.036 5 0.036 5 0.017   5 0.036 5 0.033 5 0.017   5 0.032 5 0.017   5 0.013 5 0.012 1 0.026 1 0.004
HSEh1PBE 5 0.145 14 0.241 5 0.018 5 0.199 14 0.028 5 0.028 13 0.030 5 0.038 5 0.038 5 0.018   5 0.038 5 0.035 13 0.022   5 0.034 5 0.018   5 0.013 5 0.012 1 0.028 1 0.002
TPSSh   5 0.259 5 0.039 5 0.219 11 0.033 5 0.045 11 0.034 5 0.055   11 0.019   5 0.054 5 0.052 11 0.025   5 0.049 5 0.031   5 0.022 5 0.021 1 0.042 1 0.010
wB97X-D     11 0.019   11 0.020   11 0.021   11 0.023     11 0.023 11 0.021 11 0.019     11 0.019   1 0.000 1 0.001 1 0.030 1 0.001
B97D3   11 0.100     11 0.035       11 0.040               11 0.027       1 0.057 1 0.022
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 9 0.161 14 0.308 15 0.031 15 0.275 27 0.024 15 0.028 33 0.030 25 0.034 15 0.040 17 0.020   15 0.038 15 0.044 15 0.014 5 0.002 13 0.056 12 0.019 5 0.002 15 0.023 5 0.009 1 0.038 1 0.001
MP2=FULL 9 0.161 13 0.282 11 0.032 11 0.267 17 0.026 15 0.028 15 0.030 15 0.040 9 0.044 13 0.007   5 0.039 13 0.047 13 0.009 5 0.005 13 0.055 9 0.007 4 0.007 15 0.027 5 0.008 1 0.036 1 0.003
ROMP2 2 0.107 2 0.016 2 0.016 2 0.242 2 0.025 2 0.025 2 0.028 2 0.036 2 0.036 2 0.008   2 0.038 2 0.041 2 0.011   2 0.049     2 0.001 2 0.000 1 0.037 1 0.000
MP3         11 0.031   12 0.025         5 0.047 5 0.051 5 0.024         5 0.016 5 0.015 1 0.049 1 0.013
MP3=FULL   1 0.215 1 0.025 1 0.193 12 0.024 1 0.034 12 0.027 1 0.046 1 0.046 1 0.014   4 0.046 4 0.049 4 0.019   1 0.062 1 0.017   4 0.010 4 0.007 1 0.047 1 0.010
MP4   9 0.284     13 0.047     2 0.056 7 0.054     5 0.056 5 0.059 9 0.029   5 0.066 5 0.030   5 0.022 5 0.021 1 0.055 1 0.017
MP4=FULL   5 0.286     5 0.039       5 0.054       5 0.058 5 0.025   5 0.066 5 0.021   5 0.014 5 0.011 1 0.053 1 0.014
B2PLYP 2 0.204 2 0.295 2 0.032 2 0.251 15 0.040 2 0.045 2 0.048 2 0.059 2 0.059 6 0.024   2 0.059 2 0.055 13 0.022   2 0.058 6 0.025   2 0.030 2 0.030 1 0.046 1 0.013
B2PLYP=FULL 2 0.204 2 0.295 2 0.032 2 0.251 2 0.045 2 0.045 2 0.048 2 0.058 2 0.058 2 0.036   2 0.059 2 0.055 2 0.037   2 0.057 2 0.035   2 0.028 2 0.026 1 0.046 1 0.012
B2PLYP=FULLultrafine 1 0.113 1 0.253 1 0.029 1 0.219 10 0.043 1 0.038 1 0.040 1 0.050 1 0.050 1 0.017   1 0.050 1 0.049 1 0.022   1 0.052 1 0.022   1 0.011 1 0.010 1 0.045 1 0.012
Configuration interaction CID 2 0.178 9 0.263 9 0.015 9 0.226 15 0.028     10 0.031                     5 0.006 5 0.005 1 0.045 1 0.007
CISD 2 0.171 9 0.273 9 0.016 9 0.236 15 0.030     9 0.030                     5 0.006 5 0.006 1 0.046 1 0.008
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-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   12 0.306 11 0.032 9 0.266 19 0.032 11 0.032 13 0.036 13 0.047 15 0.045 13 0.017   5 0.051 11 0.056 14 0.019   5 0.061 9 0.020   5 0.017 5 0.016 1 0.055 1 0.017
QCISD(T)         13 0.044     5 0.056       5 0.059 7 0.068 7 0.032   5 0.068 5 0.032   5 0.023 5 0.023 1 0.060 1 0.021
QCISD(T)=FULL         1 0.045   1 0.049           1 0.064 1 0.026   1 0.072 1 0.025   1 0.015 1 0.012 1 0.058 1 0.017
Coupled Cluster CCD 2 0.205 11 0.286 11 0.026 11 0.253 21 0.028 11 0.027 11 0.030 12 0.041 9 0.043 9 0.017   5 0.048 11 0.051 7 0.020   5 0.057 5 0.022   5 0.014 5 0.014 1 0.050 1 0.013
CCSD         17 0.030     2 0.051   5 0.013   5 0.050 5 0.053 9 0.020 4 0.008 5 0.059 8 0.018 4 0.008 5 0.016 5 0.015 1 0.053 1 0.015
CCSD=FULL         9 0.026         5 0.011   5 0.049 5 0.053 9 0.015 4 0.005 5 0.058 9 0.013 4 0.004 5 0.009 5 0.006 1 0.050 1 0.011
CCSD(T)         15 0.041 4 0.047   5 0.064     2 0.016 5 0.058 8 0.066 10 0.030 3 0.013 6 0.068 6 0.031 3 0.013 5 0.022 5 0.022 1 0.058 1 0.020
CCSD(T)=FULL         5 0.041             5 0.057 4 0.060 5 0.026 3 0.010 5 0.067 4 0.022 3 0.009 5 0.015 5 0.012 1 0.056 1 0.016
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-pCVDZ 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 15 0.160 15 0.029 15 0.162 15 0.029 14 0.528 14 0.372
density functional B1B95 13 0.209 10 0.043        
B3LYP 15 0.231 15 0.067 15 0.231 15 0.066 14 0.257 15 0.259
Moller Plesset perturbation MP2 15 0.265 15 0.037 15 0.262 15 0.038 15 0.278 15 0.283
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.