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

Geometry Comparison

LiF (lithium fluoride)


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

Experimental bond length is 1.564  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.814
PM6 1.363
composite G2 1.555
G3 1.555
G3B3 1.551
G4 1.561
CBS-Q 1.565

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 1.407 1.520 1.520 1.571 1.555 1.555 1.575 1.559 1.559 1.565 1.563 1.589 1.578   1.554   1.562 1.554
density functional LSDA 1.442 1.516 1.516 1.560 1.541 1.541 1.572 1.549 1.549 1.555     1.564 1.558   1.571    
SVWN   1.516     1.541   1.572                      
BLYP 1.460 1.537 1.537 1.578 1.560 1.560 1.601 1.570 1.570 1.571           1.599    
B1B95 1.442 1.527 1.527 1.571 1.553 1.555 1.588 1.563 1.563 1.567     1.576 1.572   dnf    
B3LYP 1.439 1.524 1.524 1.568 1.551 1.551 1.586 1.560   1.563 1.572 1.599 1.572   1.561   1.572 1.563
B3LYPultrafine         1.551                       1.565  
B3PW91   1.529 1.529 1.574 1.557 1.557 1.588 1.565   1.568           1.588    
mPW1PW91   1.525   1.570 1.553 1.553 1.584 1.561 1.562 1.565           1.584    
M06-2X         1.549                          
PBEPBE   1.538     1.562 1.562 1.599 1.570 1.570 1.572 1.583   1.582 1.581        
PBEPBEultrafine         1.562                          
PBE1PBE         1.554                          
HSEh1PBE         1.553                          
TPSSh         1.556   1.575             1.567        
Moller Plesset perturbation MP2   1.531 1.531 1.585 1.566 1.570 1.609 1.570 1.570     1.612 1.590   1.582 1.610 1.595 1.587
MP2=FULL   1.530     1.564 1.567 1.588 1.567           1.571 1.567 1.584    
MP3         1.565   1.563                      
MP3=FULL         1.560   1.567                      
MP4         1.572     1.572           1.588        
B2PLYP         1.556                 1.567        
Configuration interaction CID         1.566     1.565                    
CISD         1.567                          
Quadratic configuration interaction QCISD   1.533     1.570   1.605 1.569 1.569       1.590 1.582        
QCISD(T)         1.570     1.570                    
Coupled Cluster CCD         1.567     1.566         1.587          
CCSD         1.568     1.568                    
CCSD(T)   1.533     1.570 1.570 1.605 1.569 1.569   1.587   1.590 1.584   1.606 1.590  

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 1.709 1.676 1.528 1.522 1.606 1.601
density functional B1B95 1.699 1.672        
B3LYP 1.701 1.676 1.544 1.538 1.600 1.602
Moller Plesset perturbation MP2 1.726 1.701 1.553 1.546 1.625 1.622
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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