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

Geometry Comparison

LiCl (lithium chloride)


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

Experimental bond length is 2.021  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.006
PM6 2.050
composite G2 2.071
G3 2.071
G3B3 2.054
G4 2.047
CBS-Q 2.071

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1.933 2.112 2.090 2.117 2.071 2.071 2.066 2.036 2.037 2.052 2.035 2.066 2.080 2.038 2.036 2.068 2.039 2.037 2.037
density functional LSDA 1.927 2.076 2.057 2.077 2.039 2.039 2.037 2.005 2.005 2.016     2.047 2.004   2.031      
SVWN   2.076     2.039   2.037                        
BLYP 1.944 2.093 2.075 2.098 2.061 2.061 2.064 2.034 2.035 2.042           2.064      
B1B95   dnf dnf 2.097 2.055 2.055 2.054 2.024 2.024 2.036     2.064 2.023   dnf      
B3LYP 1.935 2.088 2.069 2.092 2.054 2.054 2.054 2.024   2.035 2.022 2.053 2.061   2.021   2.024 2.022 2.023
B3LYPultrafine         2.054                       2.041    
B3PW91   2.099 2.079 2.102 2.060 2.060 2.057 2.027   2.041           2.059      
mPW1PW91   2.095   2.099 2.057 2.058 2.054 2.022 2.023 2.038           2.056      
M06-2X         2.052                            
PBEPBE   2.096     2.061 2.061 2.061 2.029 2.029 2.040 2.025   2.068 2.027          
PBEPBEultrafine         2.061                            
PBE1PBE         2.056                            
HSEh1PBE         2.057                            
TPSSh         2.064   2.062             2.042          
Moller Plesset perturbation MP2   2.120 2.089 2.130 2.070 2.068 2.061 2.023 2.023     2.061 2.083   2.041 2.085 2.049 2.044 2.042
MP2=FULL   2.120     2.066 2.064 2.055 2.017           2.043 2.024 2.051     2.028
MP3         2.067   2.068                        
MP3=FULL         2.065   2.060                        
MP4         2.069     2.022           2.042          
B2PLYP         2.057                 2.042          
Configuration interaction CID         2.066     2.021                      
CISD         2.067                            
Quadratic configuration interaction QCISD   2.123     2.068   2.061 2.022 2.022       2.083 2.040          
QCISD(T)         2.070     2.023                      
Coupled Cluster CCD         2.067     2.020         2.081            
CCSD         2.068     2.022                      
CCSD(T)         2.070 2.070   2.022     2.041   2.084 2.042   2.087 2.048    

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 2.163 2.106 2.061 2.026 2.103 2.108
density functional B1B95 2.159 2.105        
B3LYP 2.161 2.108 2.068 2.034 2.087 2.091
Moller Plesset perturbation MP2 2.175 2.108 2.075 2.018 2.106 2.115
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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