return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 rSiS

Species with coordinate rSiS
Species Name
SiS silicon 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 PM3 1 0.138
PM6 1 0.076
composite G2 1 0.012
G3 1 0.012
G3B3 1 0.022
G4 1 0.006
CBS-Q 1 0.012

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
hartree fock HF 1 0.068 1 0.066 1 0.020 1 0.075 2 0.012 1 0.012 1 0.012 1 0.016 1 0.016 1 0.016 1 0.019 1 0.008 1 0.018 1 0.001 1 0.013 1 0.018 1 0.004 1 0.012 1 0.017 1 0.018
density functional LSDA 1 0.020 1 0.092 1 0.008 1 0.102 1 0.019 1 0.019 1 0.019 1 0.013 1 0.013 1 0.009       1 0.029 1 0.011   1 0.030      
BLYP 1 0.001 1 0.118 1 0.032 1 0.129 2 0.037 1 0.045 1 0.046 1 0.041 1 0.041 1 0.035       1 0.053 1 0.037   1 0.055      
B1B95 1 0.032   1 0.000 1 0.091 1 0.007 1 0.009 1 0.009 1 0.005 1 0.005 1 0.003       1 0.020 1 0.003   1 0.020 1 0.001    
B3LYP 1 0.022 1 0.096 1 0.011 1 0.106 1 0.022 1 0.022 1 0.022 1 0.018   1 0.013 1 0.009 1 0.023 1 0.003 1 0.031 1 0.016 1 0.010 1 0.033 1 0.016 1 0.010 1 0.009
B3LYPultrafine         1 0.022                         1 0.008    
B3PW91   1 0.091 1 0.007 1 0.099 1 0.015 1 0.015 1 0.015 1 0.011   1 0.008       1 0.026 1 0.010   1 0.028 1 0.004    
mPW1PW91   1 0.086   1 0.094 1 0.011 1 0.011 1 0.010 1 0.006 1 0.006 1 0.004       1 0.021 1 0.006   1 0.024      
M06-2X     1 0.007   1 0.004         1 0.004         1 0.003     1 0.003    
PBEPBE   1 0.110     1 0.035 1 0.035 1 0.035 1 0.031 1 0.031 1 0.026 1 0.022   1 0.012 1 0.044 1 0.028     1 0.029   1 0.022
PBEPBEultrafine         1 0.035                              
PBE1PBE         1 0.011                              
HSEh1PBE   1 0.089     1 0.013   1 0.012               1 0.008          
TPSSh         1 0.010   1 0.010     1 0.005         1 0.007          
wB97X-D     1 0.006   1 0.000   1 0.000   1 0.004     1 0.002   1 0.000 1 0.002     1 0.002    
B97D3   1 0.067     1 0.019   1 0.018   1 0.015   1 0.009       1 0.014     1 0.026    
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
Moller Plesset perturbation MP2   1 0.125 1 0.005 1 0.133 3 0.011 1 0.015 1 0.015 2 0.008 1 0.010 2 0.013   1 0.022 1 0.005 1 0.035 2 0.015 1 0.011 1 0.044 2 0.017 1 0.012 1 0.013
MP2=FULL   1 0.125     2 0.010 1 0.013 1 0.013 1 0.010   1 0.003       1 0.033 1 0.008 1 0.005 1 0.042 1 0.006   1 0.006
MP3         1 0.001   1 0.002                          
MP3=FULL         1 0.003   1 0.003                          
MP4         1 0.034     1 0.028             1 0.031          
B2PLYP         1 0.012         1 0.008         1 0.010     1 0.010    
Configuration interaction CID         1 0.002     1 0.008                        
CISD         1 0.003                              
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
Quadratic configuration interaction QCISD   1 0.132     2 0.014   1 0.017 1 0.011 1 0.011 1 0.007       1 0.036 2 0.012     1 0.008   1 0.009
QCISD(T)         1 0.026     1 0.020                        
Coupled Cluster CCD         2 0.002     1 0.003           1 0.022            
CCSD         2 0.008     1 0.004   1 0.003         1 0.005     1 0.006    
CCSD=FULL         1 0.003         1 0.002         1 0.002     1 0.000    
CCSD(T)   1 0.128     1 0.022 1 0.022 1 0.022 1 0.016 1 0.017   2 0.014     1 0.042 1 0.024   1 0.050 1 0.025   1 0.017
CCSD(T)=FULL 1 0.013       1 0.020 1 0.020   1 0.016 1 0.016         1 0.040 1 0.019   1 0.048 1 0.017    
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

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         1 0.084 1 0.001 1 0.084 1 0.002 1 0.056 1 0.064
density functional B1B95         1 0.121 1 0.036        
B3LYP         1 0.125 1 0.038 1 0.124 1 0.036 1 0.096 1 0.098
Moller Plesset perturbation MP2         1 0.149 1 0.038 1 0.144 1 0.030 1 0.115 1 0.123
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.