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Comparison of experiment and theory for rSZn

Species with coordinate rSZn
Species Name
ZnS Zinc sulfide
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 PM6 1 0.103
composite G2 1 0.018
CBS-Q 1 0.018

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF   1 0.086 1 0.049 1 0.094 1 0.030 1 0.030 1 0.046 1 0.167 1 0.167 1 0.008 1 0.060 1 0.045 1 0.041 1 0.042 1 0.051 1 0.044 1 0.042
density functional LSDA   1 0.176 1 0.176 1 0.011 1 0.065 1 0.065 1 0.021 1 0.046 1 0.046 1 0.091   1 0.021 1 0.028   1 0.018 1 0.028  
SVWN                     1 0.017            
BLYP   1 0.009 1 0.126 1 0.055 3 0.127 1 0.004 1 0.048 1 0.136 1 0.136 1 0.036   1 0.043 1 0.038        
B1B95 1 0.156 1 0.129 1 0.129 1 0.028 1 0.028 1 0.028 1 0.007 1 0.098 1 0.098 1 0.051   1 0.010 1 0.004   1 0.014 1 0.005  
B3LYP 1 0.156 1 0.012 1 0.123 1 0.050 1 0.008 1 0.008 1 0.034 1 0.127 1 0.127 1 0.036 1 0.040 1 0.031 1 0.026 1 0.025 1 0.037 1 0.028 1 0.025
B3LYPultrafine         1 0.008                     1 0.028  
B3PW91 1 0.157 1 0.009 1 0.126 1 0.033 1 0.023 1 0.023 1 0.014 1 0.101 1 0.101 1 0.048   1 0.015 1 0.009        
mPW1PW91 1 0.155 1 0.011 1 0.124 1 0.032 1 0.024 1 0.024 1 0.011 1 0.098 1 0.098 1 0.048   1 0.012 1 0.006   1 0.017 1 0.007  
M06-2X     2 0.166                            
PBEPBE   1 0.002 1 0.135 1 0.032 1 0.025 1 0.025 1 0.019 1 0.099 1 0.099 1 0.054   1 0.019 1 0.013   1 0.024 1 0.014  
PBE1PBE         1 0.025                        
TPSSh         1 0.030   1 0.001     2 0.212     1 0.003        
wB97X-D     2 0.128   2 0.140   2 0.160   2 0.294   2 0.168 2 0.160 2 0.155     2 0.155  
B97D3   2 0.179     2 0.173       2 0.248             2 0.191  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1 0.057 1 0.089 1 0.060 3 0.171 1 0.013 1 0.002 3 0.237 1 0.089 1 0.038 1 0.014 1 0.007 1 0.003   1 0.019 1 0.000  
MP2=FULL   1 0.062 1 0.086 1 0.061 1 0.014 1 0.014 1 0.001 1 0.087 1 0.087 2 0.087   1 0.004 1 0.008   1 0.014 3 0.064  
MP3         1 0.017   1 0.004                    
MP3=FULL         1 0.005   1 0.018                    
MP4   1 0.070     1 0.000       1 0.114       1 0.009        
B2PLYP                         1 0.006        
Configuration interaction CID   1 0.078 1 0.075 1 0.085 1 0.005     1 0.117                  
CISD   1 0.077 1 0.075 1 0.083 1 0.004     1 0.117                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.097 1 0.067 1 0.099 1 0.010 1 0.010 1 0.025 1 0.123 1 0.123 1 0.017   1 0.035 1 0.023   1 0.044 1 0.024  
QCISD(T)         1 0.012             1 0.037 1 0.024        
Coupled Cluster CCD   1 0.091 1 0.070 1 0.097 1 0.013 1 0.013 1 0.027 1 0.125 1 0.125 1 0.013   1 0.036 1 0.027   1 0.047 1 0.028  
CCSD         1 0.011             1 0.035 1 0.025        
CCSD(T)         1 0.011             1 0.035 1 0.024 1 0.018 1 0.046 1 0.026 1 0.017
CCSD(T)=FULL                       1 0.033 1 0.020   1 0.042 1 0.019  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1 0.081   1 0.079   1 0.120 1 0.071
density functional B3LYP 1 0.068   1 0.068   1 0.128 1 0.052
Moller Plesset perturbation MP2 1 0.040   1 0.038   1 0.091 1 0.023
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.