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

Geometry Comparison

DO (Hydroxyl-d)


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

Experimental bond length is 0.970  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.937
PM6 0.979
composite G3 0.959
G3B3 0.983
G4 0.975

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 1.014 0.986 0.986 0.967 0.959 0.955 0.955 0.950 0.951 0.952 0.950 0.953 0.958 0.951 0.950 0.955 0.952 0.950
ROHF   0.985 0.985   0.958 0.954 0.954 0.949         0.957 0.950        
density functional LSDA 1.054 1.027 1.027 1.007 0.991 0.988 0.989 0.987 0.984 0.985     0.992 0.984   0.989 0.985  
SVWN   1.027     0.991   0.989                      
BLYP 1.068 1.033 1.033 1.011 0.995 0.992 0.992 0.989 0.987 0.988     0.996 0.986   0.991    
B1B95 1.047 1.013 1.013 0.993 0.978 0.976 0.976 0.973 0.972 0.973     0.980 0.970   0.975    
B3LYP 1.051 1.018 1.018 0.997 0.983 0.980 0.980 0.977   0.976 0.974 0.977 0.984 0.975 0.974 0.979 0.975 0.974
B3LYPultrafine         0.983                       0.974  
B3PW91   1.013 1.013 0.994 0.980 0.977 0.977 0.974   0.974     0.981 0.973   0.977    
mPW1PW91   1.010   0.991 0.978 0.974 0.975 0.971 0.971 0.971     0.979 0.970   0.975    
M06-2X         0.979                          
PBEPBE   1.029 1.029   0.992 0.988 0.988 0.986 0.984 0.985 0.983   0.993 0.984     0.984  
PBEPBEultrafine         0.992                          
PBE1PBE         0.978                          
HSEh1PBE         0.978                          
TPSSh         0.983   0.981             0.976        
Moller Plesset perturbation MP2   1.006 1.006 0.991 0.979 0.972 0.973 0.967 0.966     0.971 0.975 0.967 0.966 0.975 0.969 0.967
MP2=FULL   1.006     0.979 0.971 0.973 0.967         0.975   0.964 0.975    
MP3         0.981   0.972                      
MP3=FULL         0.980   0.973                      
MP4   1.013     0.983     0.972           0.970        
B2PLYP         0.980                 0.970        
Configuration interaction CID         0.980     0.967           0.965        
CISD   1.012     0.981                 0.966        
Quadratic configuration interaction QCISD   1.014 0.997   0.984 0.975 0.976 0.971         0.979 0.969        
QCISD(T)         0.985 0.976 0.977 0.973         0.980 0.972        
Coupled Cluster CCD   1.012     0.982 0.974 0.975 0.970         0.977 0.968        
CCSD         0.984 0.975 0.976 0.972         0.978 0.969        
CCSD(T)         0.985 0.976 0.977 0.973     0.971   0.980 0.971        

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 0.972 0.962 0.970 0.958 0.971 0.971
density functional LSDA 1.016 1.000 1.014 0.997 1.012 1.012
B1B95 0.998 0.983        
B3LYP 1.004 0.988 1.000 0.984 1.002 1.002
Moller Plesset perturbation MP2 0.998 0.984 0.995 0.980 0.997 0.998
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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