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Geometry Comparison

SeS (Selenium monosulfide)


distance is atom 1 (Se) to atom 2 (S)

Experimental bond length is 2.037  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.972
composite G2 2.012
G3B3 2.085
G4 2.069

Calculated bond length 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 2.026 2.145 2.010 2.106 2.012 2.012 2.011 2.017 2.017 1.991   2.018 2.016 2.007 2.020 2.008 2.008
density functional LSDA 2.076 2.181 2.042 2.149 2.050 2.050 2.047 2.052 2.052       2.054 2.038 2.055    
BLYP 2.106 2.230 2.085 2.200 2.108 2.096 2.094 2.101 2.101 2.063     2.100 2.084 2.101    
B1B95 2.066   2.036 2.140 2.040 2.040 2.038 2.045 2.045 2.015     2.045 2.033 2.046    
B3LYP 2.081 2.197 2.056 2.164 2.064 2.064 2.062 2.068 2.068 2.035   2.067 2.068 2.054 2.069 2.054  
B3LYPultrafine                               2.066  
B3PW91 2.073 2.184 2.043 2.148 2.048 2.048 2.046 2.052 2.052 2.021     2.053 2.039 2.054    
mPW1PW91 2.067 2.177 2.037 2.140 2.041 2.041 2.039 2.045 2.045 2.015     2.045 2.033 2.047    
M06-2X     2.034   2.034           2.026            
PBEPBE 2.092 2.210 2.064 2.176 2.071 2.071 2.068 2.076 2.076 2.041     2.075 2.061 2.076    
PBE1PBE         2.040                        
HSEh1PBE   2.179     2.042   2.040             2.034      
TPSSh         2.064   2.061     2.030       2.053      
wB97X-D     2.043   2.047   2.044   2.052     2.051 2.044 2.037   2.037  
B97D3   2.171     2.085   2.082   2.090   2.067 2.078   2.073   2.063 2.063
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.082 2.228 2.055 2.225 2.077 2.065 2.063 2.081 2.069 2.031   2.065 2.069 2.044 2.074 2.044  
MP2=FULL 2.083 2.229 2.054 2.226 2.061 2.061 2.059 2.067 2.067 2.018     2.067 2.040      
MP3             2.070                    
MP3=FULL         2.066   2.064                    
MP4 2.087 2.234     2.072                        
B2PLYP         2.065                 2.062      
B2PLYP=FULLultrafine         2.064               2.068 2.051   2.050  
Configuration interaction CID 2.073 2.202 2.035 2.173 2.043     2.045 2.045                
CISD 2.085 2.213 2.037 2.177 2.045     2.048 2.048                
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2.093 2.243 2.049 2.194 2.058 2.058 2.056 2.062 2.062 2.025              
QCISD(T) 2.093       2.069   2.067 2.074         2.072 2.051 2.079    
Coupled Cluster CCD 2.077 2.211 2.044 2.187 2.052 2.052 2.050 2.055 2.055 2.021              
CCSD         2.056   2.054 2.060         2.059 2.037 2.065    
CCSD(T) 2.093       2.068   2.066 2.073         2.071 2.050 2.078    
CCSD(T)=FULL                         2.070 2.046      
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.123   2.124   2.145 2.129     2.000
density functional B3LYP 2.186   2.186   2.212 2.189     2.060
PBEPBE                 2.068
Moller Plesset perturbation MP2 2.239   2.240   2.256 2.245     2.047
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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