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

Geometry Comparison

CaOH (Calcium monohydroxide)


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

Experimental bond length is 1.976  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.026
composite G2 2.070
G3B3 1.942
G4 1.948

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 2.041 2.048 2.037 2.087 2.070 2.069 2.101 2.006 2.008 2.037 2.127  
density functional SVWN   2.050     2.044   2.076          
BLYP 2.090 2.098 2.058 2.118 2.084 2.084 2.120 1.973 1.975 2.035    
B3LYP     2.043 2.096 2.069 2.068 2.105 1.971 1.972 2.025 2.138  
B3PW91 2.067 2.063 2.037 2.091 2.065 2.065 2.099 1.964 1.966 2.018    
mPW1PW91 2.062 2.057 2.033 2.086 2.061 2.061 2.095 1.963 1.965 2.016    
M06-2X         2.062              
PBEPBE 2.085 2.085 2.048 2.108 2.074 2.074 2.110 1.961 1.962 2.024    
PBE1PBE         2.060              
HSEh1PBE         2.060              
TPSSh         2.064   2.110         1.944
Moller Plesset perturbation MP2 2.052 2.085 2.074 2.103 2.075 2.074 2.119 1.994 1.998 2.023 2.177  
MP2=FULL 2.048 2.069 2.051 2.103 2.074 2.074 2.118 1.994 1.997 2.022    
MP3             2.071          
MP3=FULL         2.072   2.124          
MP4 2.086 2.098     2.078       2.001 2.024    
B2PLYP         2.069             1.991
Configuration interaction CID   2.077     2.070       2.000 2.021    
CISD   2.082     2.072       2.000 2.021    
Quadratic configuration interaction QCISD 2.078 2.092   2.105 2.075 2.075 2.114 2.000 2.003 2.023    
QCISD(T)   2.095 2.081 2.105 2.076   2.116 1.998 2.001      
Coupled Cluster CCD 2.045 2.079   2.099 2.072 2.071 2.111 1.998 2.001 2.021    
CCSD   2.085 2.075 2.102 2.074   2.113 1.999 2.002 2.022    
CCSD(T)     2.080 2.105 2.076   2.075 1.998 2.001 2.022    

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 1.979   1.973   2.097 2.006
density functional B3LYP 1.981   1.983   2.096 1.961
Moller Plesset perturbation MP2 2.000   1.999   2.112 2.011
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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