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

Geometry Comparison

LiOH (lithium hydroxide)


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

Experimental bond length is 1.582  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.884
PM6 1.628
composite G2 1.592
G3 1.592
G3B3 1.585
G4 1.583
CBS-Q 1.592

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 1.432 1.537 1.537 1.585 1.592 1.590 1.599 1.572 1.572 1.587 1.580 1.592 1.592   1.573   1.578 1.576
density functional LSDA 1.451 1.528 1.528 1.567 1.575 1.574 1.591 1.558 1.559 1.572     1.576 1.564   1.585    
SVWN   1.528     1.575   1.591                      
BLYP 1.466 1.547 1.548 1.584 1.592 1.592 1.613 1.579 1.580 1.588           1.606    
B1B95 1.454 1.539 1.539 1.581 1.587 1.587 dnf 1.573 1.575 1.585     1.590 1.578   1.597    
B3LYP 1.454 1.537 1.537 1.576 1.585 1.584 1.602 1.570   1.581 1.583 1.592 1.585   1.574   1.581 1.577
B3LYPultrafine         1.585                       1.584  
B3PW91   1.541 1.541 1.582 1.590 1.589 1.605 1.574   1.586           1.598    
mPW1PW91   1.538   1.579 1.587 1.586 1.602 1.570 1.572 1.583           1.596    
M06-2X         1.584                          
PBEPBE   1.547     1.593 1.593 1.612 1.579 1.580 1.588 1.590   1.594 1.584        
PBEPBEultrafine         1.593                          
PBE1PBE         1.587                          
HSEh1PBE         1.587                          
TPSSh         1.589   1.600             1.582        
Moller Plesset perturbation MP2   1.542 1.542 1.592 1.597 1.598 1.621 1.575 1.580 1.598   1.605 1.600     1.621 1.604  
MP2=FULL   1.541     1.594 1.593 1.597 1.571           1.585   1.599    
MP3         1.594   1.594                      
MP3=FULL         1.591   1.587                      
MP4         1.602     1.577           1.591        
B2PLYP         1.589                 1.583        
Configuration interaction CID         1.595     1.571                    
CISD         1.596                          
Quadratic configuration interaction QCISD   1.546     1.600   1.618 1.575 1.579       1.601 1.589        
QCISD(T)         1.600     1.575                    
Coupled Cluster CCD         1.596     1.572         1.598          
CCSD         1.598     1.574                    
CCSD(T)         1.599 1.598   1.575         1.602 1.588   1.618 1.600  

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 1.651 1.645 1.538 1.544 1.600 1.588
density functional B1B95 1.641 1.640        
B3LYP 1.644 1.644 1.549 1.558 1.590 1.586
Moller Plesset perturbation MP2 1.656 1.650 1.552 1.556 1.608 1.600
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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