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Geometry Comparison

CuCl (Copper monochloride)


distance is atom 1 (Cu) to atom 2 (Cl)

Experimental bond length is 2.051  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.057
composite G2 2.110

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-pVTZ daug-cc-pVTZ
hartree fock HF   2.089 1.960 2.173 2.110 2.110 2.175 2.183 2.183 2.075 2.177 2.189       2.180
density functional LSDA 2.024 2.327 2.262 2.011 1.946 1.946 2.020 2.007 2.007 1.902            
BLYP     2.325 2.076 2.019 2.011 2.095 2.082 2.082 1.960            
B1B95     1.899 2.060 1.999 1.998   2.066 2.066 1.956            
B3LYP 1.921 2.043 1.913 2.071 2.009 2.009 2.094 2.078 2.078 1.966   2.107        
B3LYPultrafine                             2.097  
B3PW91   2.039 1.903 2.065 2.002 2.002 2.079 2.067 2.067 1.959            
mPW1PW91 1.661 2.039 1.903 2.065 2.002 2.002 2.079 2.067 2.067 1.961            
M06-2X     1.934   2.043           2.138          
PBEPBE   2.371 2.314 2.061 1.994 1.994 2.070 2.059 2.059 1.944 2.064          
PBEPBEultrafine         1.993                      
PBE1PBE         1.999                      
HSEh1PBE   2.038     1.998   2.076             2.072    
TPSSh         2.012   2.068     1.970       2.064    
wB97X-D     1.954   2.013   2.073   2.065     2.083 2.073 2.070 2.071  
B97D3   2.049     2.023   2.079   2.071   2.073 2.104   2.072 2.085 2.086
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   2.092 1.941 2.088 1.999 1.985 2.056 2.056 2.059 1.954   2.099        
MP2=FULL   2.097 1.943 2.092 1.983 1.983 2.053 2.053 2.053 1.938            
MP3             2.037                  
MP3=FULL         2.040   2.100                  
MP4   2.125     1.981                      
B2PLYP         2.003                 2.068    
B2PLYP=FULLultrafine         2.003               2.083 2.073 2.074  
Configuration interaction CID   2.125 1.966 2.124 2.032     2.112 2.112              
CISD   2.131 1.968 2.116 2.028     2.110 2.110              
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.180 2.033 2.327 2.183 2.183   2.098 2.098 2.033            
QCISD(T)       1.902 1.863 1.863 2.035 2.079 2.079 1.892            
Coupled Cluster CCD   2.169 2.014 2.117 2.018 2.018 2.091 2.100 2.100 1.995            
CCSD       2.118 2.022 2.022 2.088 2.098 2.098 1.995            
CCSD(T)       2.118 2.014 2.014 2.082 2.092 2.092 1.983            
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-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 2.203   2.203   2.208 2.183     2.138
density functional B1B95 2.131                
B3LYP 2.139   2.138   2.153 2.122     2.079
PBEPBE                 2.061
Moller Plesset perturbation MP2 2.132   2.131   2.172 2.111     2.055
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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