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IV.D.1. (XII.C.1.)

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-pVTZ aug-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    
density functional LSDA 2.024 2.327 2.262 2.011 1.946 1.946 2.020 2.007 2.007 1.902        
SVWN   2.327     1.946   2.020              
BLYP     2.325 2.076 2.011 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         2.043                  
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         1.998                  
TPSSh         2.012   2.068           2.064  
Moller Plesset perturbation MP2   2.092 1.941 2.088 1.985 1.985 2.056 2.059 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  
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          
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        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.203   2.203   2.208 2.183
density functional B1B95 2.131          
B3LYP 2.139   2.138   2.153 2.122
Moller Plesset perturbation MP2 2.132   2.131   2.172 2.111
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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