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

Geometry Comparison

OH- (hydroxide anion)


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

Experimental bond length is 0.964  Å

original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.944
PM3 0.941
PM6 0.869
composite G2 0.962
G3 0.962
G3B3 0.987
CBS-Q 0.962
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.068 1.029 1.029 0.981 0.962 0.958 0.947 0.956 0.952 0.952 0.948 0.963 0.947 0.944 0.947 0.944 0.942
density functional LSDA 1.104 1.061 1.061 1.013 0.990 0.986 0.977 0.987 0.982 0.981   0.996 0.977   0.977    
SVWN   1.062     0.990   0.977                    
BLYP 1.146 1.084 1.084 1.026 1.001 0.997 0.981 0.999 0.992 0.991   1.010 0.984        
B1B95                           0.963     0.961
B3LYP 1.118 1.064 1.064 1.011 0.987 0.983 0.970 0.984 0.978 0.977 0.971 0.993 0.971 0.967 0.970 0.965 0.964
B3LYPultrafine         0.987                        
B3PW91 1.106 1.054 1.054 1.005 0.983 0.979 0.967 0.979 0.974 0.973   0.987 0.968        
mPW1PW91 1.100 1.049 1.049 1.002 0.980 0.976 0.965 0.976 0.971 0.970   0.985 0.966        
M06-2X         0.982                        
PBEPBE 1.126 1.071 1.071 1.019 0.995 0.991 0.978 0.993 0.987 0.985   1.002 0.981 0.976     0.973
HSEh1PBE         0.981                        
Moller Plesset perturbation MP2FC 1.093 1.049 1.049 1.006 0.981 0.974 0.970 0.972 0.968 0.966 0.968 0.981 0.965 0.962 0.973 0.967 0.965
MP2FU 1.093 1.049 1.049 1.006 0.980 0.973 0.969 0.971 0.967 0.965   0.980 0.964 0.961 0.973   0.963
MP3         0.981                        
MP4   1.066     0.988       0.972       0.969        
B2PLYP         0.984   0.970                    
Configuration interaction CID   1.058 1.058 1.007 0.980     0.970                  
CISD   1.061 1.061 1.009 0.982     0.972                  
Quadratic configuration interaction QCISD   1.066 1.066 1.013 0.986 0.977 0.969 0.976 0.970 0.968   0.984 0.965        
QCISD(T)         0.989             0.987 0.968        
Coupled Cluster CCD   1.061 1.061 1.010 0.984 0.976 0.966 0.974 0.968 0.967   0.983 0.963     0.962  
CCSD(T)         0.989             0.987 0.968 0.964     0.965
CCSD(T)=FULL         0.989                 0.962     0.964
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 0.977 0.961 0.974 0.958 0.976 0.976
density functional B3LYP 1.005 0.985 1.005 0.985 1.004 1.004
Moller Plesset perturbation MP2FC 1.004 0.981 1.001 0.980 1.004 1.004
Values that are outliers may reflect different atom numbering for different levels of theory.
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