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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 0.027
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 Def2TZVPP 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 11 0.034 15 0.030 15 0.031 8 0.014 15 0.031 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 10 0.243 15 0.032 15 0.204 15 0.034 15 0.034 15 0.036 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 0.013 5 0.012    
BLYP 15 0.209 14 0.314 15 0.106 14 0.283 25 0.085 15 0.102 15 0.106 15 0.123 15 0.124 13 0.071   5 0.102   15 0.110 15 0.083   8 0.106 1 0.058   5 0.064 5 0.063 1 0.081 1 0.046
B1B95 15 0.144   15 0.029 15 0.200 11 0.026 15 0.028 15 0.030 15 0.039 15 0.039 15 0.020   5 0.032   15 0.035 15 0.020   15 0.030 11 0.020   5 0.010 5 0.010 1 0.023 1 0.007
B3LYP 15 0.165 15 0.267 15 0.056 15 0.231 15 0.056 15 0.056 15 0.059 15 0.073 9 0.074 15 0.037 5 0.029 14 0.068 11 0.021 15 0.062 15 0.043 5 0.027 13 0.068 15 0.043 5 0.027 15 0.033 5 0.032 1 0.054 1 0.022
B3LYPultrafine   1 0.243     13 0.054 1 0.048 8 0.056 1 0.060       5 0.066   5 0.063 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 0.049 9 0.050 13 0.023   5 0.046   15 0.044 15 0.025   8 0.039 5 0.011   5 0.018 5 0.017 1 0.035 1 0.003
mPW1PW91 9 0.141 15 0.238 11 0.026 15 0.199 15 0.029 15 0.029 15 0.030 15 0.039 15 0.039 15 0.021   5 0.038   15 0.036 13 0.016   11 0.033 5 0.019   5 0.013 5 0.013 1 0.029 1 0.002
M06-2X 5 0.127 5 0.224 15 0.025 5 0.188 15 0.025 5 0.026 5 0.028 5 0.036 5 0.036 9 0.013   5 0.036   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 0.176 15 0.278 9 0.063 9 0.240 13 0.061 13 0.061 13 0.062 13 0.076 15 0.081 15 0.039 7 0.035 5 0.066 11 0.021 15 0.066 13 0.043   5 0.061 13 0.049   5 0.033 5 0.032 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 0.044   5 0.060 5 0.043   5 0.033 5 0.032 1 0.048 1 0.017
PBE1PBE 5 0.143   5 0.017 5 0.195 14 0.027 5 0.026 5 0.028 5 0.036 5 0.036 5 0.017   5 0.036   5 0.033 5 0.018   5 0.032 5 0.017   5 0.013 5 0.012 1 0.026 1 0.004
HSEh1PBE 5 0.145 14 0.242 5 0.019 5 0.199 14 0.029 5 0.028 13 0.031 5 0.039 5 0.039 5 0.018   5 0.038   5 0.036 13 0.022   5 0.034 5 0.019   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 0.050 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 0.036   11 0.040   11 0.022       11 0.028     11 0.063       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 Def2TZVPP 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 0.162 14 0.308 15 0.032 15 0.275 27 0.024 15 0.028 33 0.031 25 0.034 15 0.041 17 0.020   15 0.039 11 0.023 15 0.045 15 0.014 5 0.001 13 0.056 12 0.020 5 0.001 15 0.023 5 0.009 1 0.038 1 0.001
MP2=FULL 9 0.161 13 0.283 11 0.032 11 0.267 17 0.027 15 0.028 15 0.030 15 0.040 9 0.044 13 0.007   5 0.040   13 0.047 13 0.009 5 0.005 13 0.055 9 0.007 4 0.006 15 0.026 5 0.008 1 0.036 1 0.003
ROMP2 2 0.107 1 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 0.026         5 0.048   5 0.051 5 0.025         5 0.016 5 0.016 1 0.049 1 0.013
MP3=FULL   1 0.215 1 0.025 1 0.193 12 0.024 1 0.034 12 0.028 1 0.046 1 0.046 1 0.014   4 0.047   4 0.050 4 0.020   1 0.062 1 0.017   4 0.010 4 0.007 1 0.047 1 0.010
MP4   9 0.285     13 0.047     2 0.056 7 0.055     5 0.057   5 0.059 9 0.030   5 0.067 5 0.031   5 0.022 5 0.022 1 0.055 1 0.017
MP4=FULL   5 0.287     5 0.040       5 0.054         5 0.059 5 0.025   5 0.066 5 0.022   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 0.044 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 0.264 9 0.015 9 0.227 15 0.029     10 0.031                       5 0.005 5 0.005 1 0.045 1 0.007
CISD 2 0.171 9 0.274 9 0.017 9 0.236 15 0.030     9 0.031                       5 0.006 5 0.005 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 Def2TZVPP 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 0.307 11 0.032 9 0.266 19 0.032 11 0.032 13 0.036 13 0.048 15 0.045 13 0.017   5 0.052   11 0.057 14 0.019   5 0.061 9 0.020   5 0.017 5 0.016 1 0.055 1 0.017
QCISD(T)         13 0.045     5 0.056       5 0.060   7 0.068 7 0.032   5 0.069 5 0.033   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 0.029 11 0.028 11 0.030 12 0.042 9 0.043 9 0.017   5 0.048   11 0.051 7 0.020   5 0.057 5 0.023   5 0.015 5 0.014 1 0.050 1 0.013
CCSD         17 0.030     2 0.051   5 0.014   5 0.050   5 0.054 9 0.020 4 0.008 5 0.060 8 0.018 4 0.008 5 0.016 5 0.015 1 0.053 1 0.015
CCSD=FULL         9 0.027         5 0.011   5 0.049   5 0.053 9 0.016 4 0.005 5 0.059 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 0.059   8 0.067 10 0.030 3 0.014 6 0.068 6 0.032 3 0.014 5 0.023 5 0.023 1 0.058 1 0.020
CCSD(T)=FULL         5 0.041             5 0.058   4 0.061 5 0.026 3 0.010 5 0.067 4 0.022 3 0.010 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         15 0.160 15 0.029 15 0.163 15 0.029 14 0.529 14 0.372
density functional B1B95         13 0.209 10 0.043        
B3LYP         15 0.232 15 0.067 15 0.231 15 0.066 14 0.258 15 0.260
Moller Plesset perturbation MP2         15 0.266 15 0.037 15 0.263 15 0.038 15 0.279 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.