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

Geometry Comparison

CaOH (Calcium monohydroxide)


distance is atom 2 (O) to atom 3 (H)

Experimental bond length is 0.930  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 0.835
composite G2 0.939
G3B3 0.961
G4 0.955

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 0.975 0.956 0.958 0.941 0.939 0.935 0.936 0.933 0.934 0.932 0.933  
density functional SVWN   0.984     0.965   0.965          
BLYP 1.022 0.991 0.993 0.973 0.969 0.966 0.967 0.966 0.965 0.963    
B3LYP     0.981 0.962 0.959 0.956 0.957 0.956 0.956 0.953 0.952  
B3PW91 1.003 0.975 0.978 0.960 0.957 0.954 0.955 0.954 0.954 0.951    
mPW1PW91 1.000 0.973 0.976 0.958 0.955 0.952 0.953 0.951 0.952 0.949    
M06-2X         0.957              
PBEPBE 1.016 0.987 0.990 0.970 0.966 0.963 0.964 0.964 0.963 0.961    
PBE1PBE         0.955              
HSEh1PBE         0.955              
TPSSh         0.960   0.959         0.956
Moller Plesset perturbation MP2 0.999 0.977 0.983 0.963 0.960 0.953 0.958 0.952 0.952 0.951 0.953  
MP2=FULL 0.998 0.975 0.980 0.963 0.960 0.953 0.957 0.951 0.951 0.950    
MP3             0.950          
MP3=FULL         0.957   0.951          
MP4 1.013 0.982     0.962       0.952 0.951    
B2PLYP         0.958             0.954
Configuration interaction CID   0.975     0.956       0.944 0.943    
CISD   0.977     0.956       0.944 0.944    
Quadratic configuration interaction QCISD 1.014 0.981   0.964 0.961 0.952 0.955 0.951 0.950 0.949    
QCISD(T)   0.983 0.987 0.965 0.962   0.957 0.952 0.952      
Coupled Cluster CCD 1.007 0.977   0.962 0.959 0.951 0.954 0.949 0.949 0.948    
CCSD   0.980 0.984 0.964 0.960   0.955 0.950 0.950 0.949    
CCSD(T)     0.986 0.965 0.962   0.953 0.953 0.951 0.950    

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 0.945   0.939   0.943 0.946
density functional B3LYP 0.968   0.962   0.964 0.969
Moller Plesset perturbation MP2 0.973   0.966   0.968 0.973
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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