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

Geometry Comparison

LiO (lithium oxide)


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

Experimental bond length is 1.688  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.885
PM6 1.715
composite G2 1.605
G3 1.605
G3B3 1.698
G4 1.669
CBS-Q 1.611

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   1.552 1.552 1.613 1.605 1.605 1.614 1.584 1.680 1.603 1.589 1.709 1.707   1.675   1.680 1.676
ROHF   1.669 1.669   1.697 1.697 1.694 1.678                    
density functional LSDA 1.447 1.671 1.671 1.710 1.690 1.690 1.695 1.676 1.676 1.687     1.699 1.675   1.693    
SVWN   1.671     1.690   1.695                      
BLYP   1.693 1.693 1.729 1.711 1.711 1.633 1.599 1.700 1.705           1.723    
B1B95 1.635 1.679 1.679 1.721   dnf dnf 1.689 1.689 1.698     1.711     dnf    
B3LYP 1.630 1.557 1.557 1.609 1.601 1.601 1.620 1.586   1.602 1.690 1.719 1.704   1.683   1.690 1.685
B3LYPultrafine         1.698                       1.658  
B3PW91   1.562 1.562 1.616 1.608 1.608 1.623 1.592   1.608           1.711    
mPW1PW91 1.632 1.559   1.718 1.605 1.605 1.619 1.587 1.686 1.696           1.706    
M06-2X         1.692                          
PBEPBE   1.693     1.712 1.712 1.723 1.699 1.700 1.707 1.704   1.719 1.698        
PBEPBEultrafine         1.712                          
PBE1PBE         1.699                          
HSEh1PBE         1.699                          
TPSSh         1.675   1.672             1.660        
Moller Plesset perturbation MP2   1.561 1.561 1.625 1.687 1.619 1.640 1.593 1.695 1.621 1.613 1.731 1.724   1.702 1.734 1.712 1.707
MP2=FULL   1.560     1.683 1.613 1.611 1.589           1.663 1.687 1.695    
MP3         1.713   1.685                      
MP3=FULL         1.681   1.662                      
MP4         1.621     1.594           1.704        
B2PLYP         1.702                 1.660        
Configuration interaction CID         1.614     1.587                    
CISD         1.616                          
Quadratic configuration interaction QCISD   1.563     1.619   1.639 1.592 1.695       1.726 1.700        
QCISD(T)         1.619     1.593                    
Coupled Cluster CCD         1.615     1.588         1.721          
CCSD         1.617     1.590                    
CCSD(T)         1.619 1.619   1.592     1.710   1.727 1.703   1.736 1.712  

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 1.836 1.793 1.663 1.650 1.630 1.623
density functional B1B95 1.825 1.791        
B3LYP 1.829 1.796 1.685 1.672 1.735 1.739
Moller Plesset perturbation MP2 1.854 1.816 1.692 1.674 1.647 1.640
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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