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

Geometry Comparison

LiOH (lithium hydroxide)


distance is atom 1 (O) to atom 3 (H)

Experimental bond length is 0.969  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.941
PM6 0.845
composite G2 0.938
G3 0.938
G3B3 0.959
G4 0.951
CBS-Q 0.933

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
hartree fock HF 0.971 0.955 0.955 0.941 0.938 0.934 0.935 0.931 0.932 0.931 0.930 0.932 0.939   0.930   0.931 0.930
density functional LSDA 1.007 0.984 0.984 0.969 0.965 0.962 0.963 0.960 0.959 0.958     0.966 0.959   0.962    
SVWN   0.984     0.965   0.963                      
BLYP 1.017 0.990 0.990 0.973 2.561 0.965 0.965 0.964 0.962 0.961           0.964    
B1B95 0.999 0.973 0.973 0.959 0.954 0.951 dnf 0.950 0.949 0.948     0.956 0.947   0.949    
B3LYP 1.003 0.978 0.978 0.962 0.959 0.955 0.955 0.953   0.951 0.950 0.952 0.959   0.950   0.951 0.950
B3LYPultrafine         0.959                       0.951  
B3PW91   0.974 0.974 0.960 0.956 0.953 0.953 0.951   0.949           0.952    
mPW1PW91   0.972   0.957 0.954 0.951 0.951 0.949 0.948 0.947           0.950    
M06-2X         0.955                          
PBEPBE   0.987     0.966 0.962 0.962 0.961 0.960 0.959 0.958   0.967 0.959        
PBEPBEultrafine         0.966                          
PBE1PBE         0.955                          
HSEh1PBE         0.955                          
TPSSh         0.960   0.957             0.952        
Moller Plesset perturbation MP2   0.976 0.976 0.964 0.960 0.953 0.956 0.950 0.950 0.950   0.952 0.958     0.956 0.953  
MP2=FULL   0.976     0.960 0.953 0.956 0.950           0.949   0.956    
MP3         0.956   0.949                      
MP3=FULL         0.956   0.950                      
MP4         2.564     0.952           0.952        
B2PLYP         0.958                 0.950        
Configuration interaction CID         0.955     0.945                    
CISD         0.956                          
Quadratic configuration interaction QCISD   0.979     0.960   0.953 0.950 0.949       0.957 0.948        
QCISD(T)         0.962     0.951                    
Coupled Cluster CCD         0.958     0.948         0.955          
CCSD         2.558     0.949                    
CCSD(T)         0.962 0.953   0.951         0.958 0.950   0.956 0.952  

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 0.946 0.942 0.942 0.939 0.943 0.943
density functional B1B95 0.965 0.959        
B3LYP 0.970 0.964 0.965 0.959 0.965 0.966
Moller Plesset perturbation MP2 0.975 0.967 0.969 0.962 0.970 0.970
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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