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Comparison of experiment and theory for rSS

Species with coordinate rSS
Species Name
CH3SSCH3 Disulfide, dimethyl
S2Cl2 Disulfur dichloride
S8 Octasulfur
H2S2 Disulfane
SSO Disulfur monoxide
S2 Sulfur diatomic
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 4 0.069
PM3 18 0.092
PM6 16 0.019
composite G2 18 0.227
G3 18 0.227
G3B3 17 0.039
G3MP2 2 0.009
G4 17 0.023
CBS-Q 9 0.319

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 Sadlej_pVTZ
hartree fock HF 18 0.045 18 0.196 18 0.023 18 0.159 44 0.024 18 0.024 18 0.024 18 0.028 18 0.028 18 0.021 16 0.019 17 0.030 18 0.030 18 0.021 8 0.025 18 0.028 18 0.021 6 0.025 5 0.023 17 0.023 5 0.027 4 0.017 4 0.018 1 0.003 1 0.010
ROHF   3 0.198 3 0.028   3 0.031 3 0.031 3 0.032 3 0.034         3 0.035 3 0.027         2 0.018            
density functional LSDA 17 0.058 18 0.175 18 0.009 17 0.165 17 0.019 18 0.019 18 0.019 17 0.021 18 0.021 18 0.010   1 0.017 18 0.027 18 0.009   18 0.026 3 0.010   4 0.007 1 0.020 1 0.019   1 0.018 1 0.016  
SVWN   17 0.185     15 0.018 1 0.012 17 0.017 1 0.017 1 0.020 1 0.011   16 0.022 1 0.017 1 0.004   1 0.020 1 0.003     2 0.015 1 0.019   1 0.018 1 0.016  
BLYP 18 0.094 18 0.247 18 0.054 18 0.221 33 0.068 18 0.070 18 0.070 18 0.078 18 0.078 9 0.046   1 0.081 18 0.077 18 0.053   16 0.076 1 0.057   5 0.039 2 0.033 2 0.034   1 0.043 1 0.044  
B1B95 18 0.055 18 0.182 18 0.005 18 0.162 18 0.012 18 0.014 18 0.015 18 0.019 18 0.019 18 0.008   1 0.018 18 0.023 18 0.006 4 0.006 18 0.020 6 0.005 4 0.006 5 0.006 5 0.012 5 0.011 4 0.020 4 0.008 1 0.012  
B3LYP 18 0.072 18 0.215 18 0.025 18 0.189 18 0.040 18 0.040 18 0.040 18 0.046 4 0.040 17 0.022 15 0.014 17 0.046 18 0.392 18 0.026 6 0.018 18 0.047 18 0.060 6 0.017 5 0.018 17 0.014 5 0.013 4 0.045 4 0.017 1 0.017 1 0.052
B3LYPultrafine   1 0.238     18 0.040 1 0.043 6 0.043 1 0.054       1 0.053 1 0.051 14 0.027   1 0.053 17 0.025     1 0.015 1 0.015   1 0.016 1 0.017  
B3PW91 12 0.054 17 0.200 18 0.011 18 0.171 18 0.023 18 0.024 18 0.024 18 0.027 4 0.024 9 0.009   1 0.030 18 0.032 18 0.011   16 0.031 2 0.007   5 0.005 2 0.008 2 0.007   1 0.001 1 0.001  
mPW1PW91 12 0.048 18 0.192 14 0.028 18 0.164 18 0.017 18 0.017 18 0.017 18 0.021 18 0.022 10 0.008   1 0.024 18 0.026 18 0.007   8 0.029 1 0.005   5 0.004 2 0.013 2 0.012   1 0.007 1 0.006  
M06-2X 1 0.028 1 0.206 16 0.062 1 0.174 17 0.019 1 0.020 1 0.022 1 0.027 1 0.029 2 0.005   1 0.027 1 0.027 2 0.006   1 0.029 2 0.007   1 0.017 2 0.016 2 0.016   1 0.002 1 0.002  
PBEPBE 12 0.071 10 0.694 3 0.027 3 0.186 9 0.041 9 0.041 9 0.041 9 0.043 18 0.048 18 0.023 16 0.015 1 0.046 10 0.537 9 0.028 2 0.024 2 0.051 8 0.028 2 0.024 5 0.017 5 0.015 3 0.010 2 0.040 2 0.010 1 0.011 1 0.033
PBEPBEultrafine   1 0.237     20 0.041 1 0.038 1 0.041 1 0.049       1 0.046 1 0.043 1 0.022   1 0.046 1 0.023     1 0.009 1 0.010   1 0.010 1 0.011  
PBE1PBE 1 0.032 1 0.001 1 0.001 1 0.175 17 0.016 1 0.012 1 0.015 1 0.021 1 0.025 1 0.004   1 0.022 1 0.021 1 0.002   1 0.023 1 0.003     1 0.011 1 0.010   1 0.009 1 0.008  
HSEh1PBE 1 0.034 15 0.190 1 0.003 1 0.178 15 0.017 1 0.015 15 0.016 1 0.024 1 0.027 1 0.002   1 0.024 1 0.023 14 0.007   1 0.025 1 0.004   3 0.005 2 0.012 2 0.012   1 0.007 1 0.007  
TPSSh 1 0.048 1 0.231 1 0.016 1 0.195 17 0.060 1 0.028 17 0.060 1 0.037 1 0.041 16 0.062   1 0.036 1 0.037 17 0.060 1 0.007 1 0.038 1 0.014 1 0.007   1 0.002 1 0.003   1 0.004 1 0.004  
wB97X-D 1 0.038 1 0.201 16 0.063 1 0.164 16 0.062 1 0.020 16 0.062 1 0.029 16 0.062 1 0.004   16 0.062 16 0.062 16 0.063 1 0.002 1 0.031 16 0.063 1 0.002   1 0.003 1 0.002   1 0.001 1 0.001  
B97D3 1 0.065 16 0.111 1 0.027 1 0.220 16 0.063 1 0.045 1 0.048 1 0.057 16 0.064 1 0.023   1 0.053 1 0.050 1 0.029 1 0.019 1 0.052 16 0.063 1 0.018           1 0.014  
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 12 0.079 16 0.259 18 0.016 18 0.237 34 0.047 18 0.025 28 0.027 33 0.048 18 0.027 9 0.021   17 0.031 18 0.041 19 0.017 3 0.013 18 0.045 7 0.023 3 0.013 5 0.020 17 0.012 5 0.012 4 0.037 4 0.008 1 0.000 2 0.055
MP2=FULL 11 0.078 17 0.262 13 0.015 13 0.241 19 0.024 18 0.024 18 0.024 10 0.033 4 0.037 4 0.020   1 0.028 17 0.040 16 0.016 3 0.011 8 0.051 8 0.020 2 0.013 5 0.018 17 0.017 5 0.009 4 0.035 4 0.007 1 0.005 1 0.039
MP3         18 0.026   17 0.061         1 0.038 1 0.046 1 0.020         2 0.025 1 0.009 1 0.010   1 0.009 1 0.010  
MP3=FULL   1 0.269 1 0.009 1 0.234 17 0.061 1 0.022 17 0.061 1 0.033 1 0.034 1 0.008   1 0.038 1 0.045 1 0.014   1 0.056 1 0.012     1 0.002 1 0.001   1 0.006 1 0.007  
MP4 8 0.062 13 0.278     18 0.035     4 0.041 3 0.048     1 0.045 1 0.051 6 0.030   1 0.062 1 0.026   5 0.033 2 0.020 2 0.020   1 0.013 1 0.015  
MP4=FULL   1 0.281     1 0.027       1 0.043       1 0.050 1 0.017   1 0.062 1 0.016     1 0.004 1 0.003   1 0.010 1 0.011  
B2PLYP 1 0.043 1 0.244 1 0.014 1 0.209 18 0.030 1 0.029 2 0.034 1 0.040 2 0.040 2 0.011   1 0.042 1 0.043 18 0.059   1 0.048 2 0.016   1 0.020 1 0.008 1 0.009   1 0.009 1 0.010  
B2PLYP=FULL 1 0.043 2 0.129 1 0.014 1 0.210 2 0.024 1 0.029 2 0.025 1 0.040 1 0.043 1 0.011   1 0.041 1 0.042 1 0.018   1 0.048 1 0.018     1 0.005 1 0.006   1 0.008 1 0.008  
B2PLYP=FULLultrafine 1 0.043 1 0.244 1 0.014 1 0.210 14 0.030 1 0.029 1 0.031 1 0.040 1 0.043 1 0.011   1 0.041 1 0.042 1 0.018   1 0.048 1 0.018     1 0.005 1 0.006   1 0.008 1 0.008  
Configuration interaction CID 8 0.045 12 0.218 4 0.008 4 0.200 18 0.019 1 0.015   7 0.020         1 0.037           1 0.005 2 0.014 2 0.014   1 0.001 1 0.001  
CISD 8 0.045 12 0.220 3 0.009 3 0.201 18 0.371 2 0.017   3 0.021         1 0.037           1 0.003 2 0.012 2 0.012   1 0.000 1 0.000  
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 8 0.064 17 0.300 13 0.018 13 0.235 19 0.369 13 0.029 17 0.030 18 0.034 9 0.039 4 0.017   1 0.042 9 0.046 9 0.025   1 0.058 2 0.015   5 0.019 5 0.007 2 0.007   1 0.010 1 0.011  
QCISD(T)         17 0.035     4 0.041       1 0.048 3 0.059 3 0.033   3 0.065 3 0.033   1 0.027 2 0.015 2 0.016   1 0.015 1 0.017  
QCISD(T)=FULL         1 0.029   1 0.033           1 0.053 1 0.019 1 0.007 1 0.064 1 0.018 1 0.007   1 0.005 1 0.005   1 0.012 1 0.013  
QCISD(TQ)         1 0.031   1 0.035           1 0.055 1 0.028   1 0.067                  
QCISD(TQ)=FULL         1 0.030   1 0.034           1 0.054 1 0.021   1 0.066                  
Coupled Cluster CCD 8 0.062 13 0.262 13 0.017 13 0.229 19 0.026 13 0.028 13 0.028 16 0.031 3 0.028 3 0.016   1 0.040 8 0.042 3 0.017   3 0.048 3 0.017   5 0.017 4 0.005 4 0.005   1 0.008 1 0.009  
CCSD         10 0.033     4 0.032   2 0.011   1 0.042 1 0.049 2 0.014 1 0.005 1 0.058 2 0.015 1 0.006 1 0.012 1 0.009 2 0.007   1 0.010 1 0.010  
CCSD=FULL         2 0.018         2 0.006   1 0.041 1 0.047 2 0.009 1 0.001 1 0.057 2 0.008 1 0.001   1 0.001 1 0.000   1 0.005 1 0.006  
CCSD(T)   1 0.239     16 0.035 6 0.034 2 0.035 4 0.040 2 0.041 1 0.020 2 0.015 1 0.048 6 0.055 8 0.033 2 0.021 6 0.062 6 0.030 1 0.011 5 0.030 5 0.015 3 0.016 4 0.047 4 0.016 1 0.017  
CCSD(T)=FULL         6 0.036             1 0.047 4 0.050 4 0.021 2 0.018 4 0.060 4 0.019 1 0.007 5 0.054 5 0.009 4 0.007 4 0.045 4 0.012 1 0.013  
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 Sadlej_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
hartree fock HF 18 0.155 18 0.028 18 0.157 18 0.028 17 0.177 17 0.178
density functional B1B95 16 0.183 14 0.041        
B3LYP 18 0.201 18 0.056 18 0.198 18 0.053 17 0.226 18 0.215
wB97X-D 1 0.175 1 0.036 1 0.174 1 0.033 1 0.201 1 0.194
Moller Plesset perturbation MP2 17 0.238 18 0.042 18 0.236 18 0.039 17 0.255 17 0.253
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.