return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rSSe

Species with coordinate rSSe
Species Name
SeS Selenium monosulfide
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 0.064
composite G2 1 0.025
G3B3 1 0.048
G4 1 0.032

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1 0.011 1 0.108 1 0.027 1 0.069 2 0.025 1 0.025 1 0.026 1 0.019 1 0.019 1 0.046 1 0.019 1 0.021 1 0.030 1 0.016 1 0.029
density functional LSDA 1 0.039 1 0.145 1 0.005 1 0.112 1 0.013 1 0.013 1 0.010 1 0.015 1 0.015     1 0.018 1 0.002 1 0.018  
SVWN   1 0.145     1 0.013   1 0.010       1 0.014        
BLYP 1 0.070 1 0.193 1 0.048 1 0.163 2 0.066 1 0.059 1 0.057 1 0.064 1 0.064 1 0.026   1 0.063 1 0.048 1 0.064  
B1B95 1 0.029 1 0.138 1 0.001 1 0.103 1 0.003 1 0.003 1 0.001 1 0.008 1 0.008 1 0.022   1 0.008 1 0.004 1 0.009  
B3LYP 1 0.044 1 0.160 1 0.019 1 0.128 1 0.027 1 0.027 1 0.025 1 0.032 1 0.032 1 0.002 1 0.030 1 0.031 1 0.017 1 0.032 1 0.017
B3LYPultrafine                             1 0.030
B3PW91 1 0.037 1 0.148 1 0.007 1 0.111 1 0.011 1 0.011 1 0.009 1 0.015 1 0.015 1 0.016   1 0.016 1 0.002 1 0.017  
mPW1PW91 1 0.030 1 0.140 1 0.000 1 0.104 1 0.004 1 0.004 1 0.002 1 0.008 1 0.008 1 0.022   1 0.009 1 0.004 1 0.010  
M06-2X     1 0.006   1 0.002                    
PBEPBE 1 0.055 1 0.173 1 0.028 1 0.139 1 0.034 1 0.034 1 0.031 1 0.039 1 0.039 1 0.004   1 0.038 1 0.024 1 0.039  
PBE1PBE         1 0.003                    
HSEh1PBE   1 0.143     1 0.006   1 0.003           1 0.002    
TPSSh         1 0.027   1 0.024     1 0.007     1 0.016    
wB97X-D     1 0.006   1 0.010   1 0.007   1 0.015   1 0.014 1 0.007 1 0.000   1 0.000
B97D3   1 0.134     1 0.048       1 0.054           1 0.035
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.046 1 0.192 1 0.018 1 0.188 2 0.035 1 0.028 1 0.026 2 0.039 1 0.032 1 0.006 1 0.028 1 0.032 1 0.007 1 0.038 1 0.007
MP2=FULL 1 0.046 1 0.192 1 0.017 1 0.189 1 0.025 1 0.025 1 0.022 1 0.030 1 0.030 1 0.019   1 0.031 1 0.003    
MP3             1 0.034                
MP3=FULL         1 0.030   1 0.027                
MP4 1 0.050 1 0.197     1 0.035                    
B2PLYP         1 0.028               1 0.025    
Configuration interaction CID 1 0.037 1 0.165 1 0.002 1 0.136 1 0.006     1 0.008 1 0.008            
CISD 1 0.049 1 0.177 1 0.000 1 0.141 1 0.008     1 0.011 1 0.011            
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD 1 0.056 1 0.206 1 0.012 1 0.157 1 0.021 1 0.021 1 0.019 1 0.025 1 0.025 1 0.011          
QCISD(T) 1 0.056       1 0.032   1 0.030 1 0.037       1 0.035 1 0.014 1 0.042  
Coupled Cluster CCD 1 0.040 1 0.174 1 0.007 1 0.150 1 0.016 1 0.016 1 0.014 1 0.019 1 0.019 1 0.015          
CCSD         1 0.019   1 0.018 1 0.023       1 0.022 1 0.000 1 0.028  
CCSD(T) 1 0.056       1 0.031   1 0.029 1 0.036       1 0.035 1 0.013 1 0.041  
CCSD(T)=FULL                       1 0.033 1 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
hartree fock HF 1 0.087   1 0.087   1 0.108 1 0.092
density functional B3LYP 1 0.150   1 0.150   1 0.175 1 0.153
Moller Plesset perturbation MP2 1 0.202   1 0.203   1 0.219 1 0.209
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.