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

Geometry Comparison

CaF (Calcuium monofluoride)


distance is atom 1 (Ca) to atom 2 (F)

Experimental bond length is 1.967  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.965
composite G2 2.032
G3B3 1.910
G4 1.923

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) TZVP cc-pVTZ
hartree fock HF 3.986 2.052 2.019 2.090 2.032 2.032 2.072 1.992 1.992 2.003 2.119  
density functional LSDA 2.173 2.079 2.014 2.100 2.009 2.009 2.057 1.912 1.912 1.962    
SVWN   2.079     2.009   2.057          
BLYP 2.206 2.139 2.056 2.147 2.052 2.052 2.106 1.956 1.956 2.007    
B1B95 2.190 2.087 2.029 2.110 2.030 2.030   1.948 1.948 1.989    
B3LYP     2.035 2.118 2.035 2.035 2.087 1.954 1.954 1.995 2.142  
B3PW91 2.197 2.090 2.032 2.112 2.032 2.032 2.080 1.949 1.949 1.990    
mPW1PW91 2.196 2.081 2.026 2.105 2.029 2.029 2.076 1.949 1.949 1.987    
M06-2X         2.031              
PBEPBE 2.200 2.124 2.047 2.137 2.044 2.044 2.095 1.945 1.945 1.997    
PBE1PBE         2.028              
HSEh1PBE         2.029              
TPSSh         2.280   2.280         2.280
Moller Plesset perturbation MP2 4.070 2.213   2.117 2.044 2.044 2.102 1.983 1.983 1.996 2.477  
MP2=FULL 4.066 2.083 2.038 2.117 2.044 2.044 2.101 1.982 1.982 1.995    
MP3             2.280          
MP3=FULL         2.280   2.280          
MP4 4.115 2.230     2.046       1.983 1.998    
B2PLYP         2.037             2.741
Configuration interaction CID   2.195     2.039       1.985 1.992    
CISD   2.202     2.040       1.985 1.993    
Quadratic configuration interaction QCISD 2.325 2.219   2.117 2.044 2.044 2.097 1.987 1.987 1.995    
QCISD(T)   2.222   2.117 2.044   2.098 1.985 1.985 1.995    
Coupled Cluster CCD 4.079 2.203   2.111 2.041 2.041 2.092 1.986 1.986 1.993    
CCSD(T)   2.219   2.116 2.043   2.043 1.985 1.985 1.995    

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 1.943   1.949   2.102 2.012
density functional B3LYP 1.942   1.953   2.114 1.961
Moller Plesset perturbation MP2 1.975   1.983   2.127 2.021
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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