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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 AM1 1.763
PM3 1.576
PM6 1.628
composite G2 1.592
G3 1.592
G3B3 1.585
G3MP2 1.592
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 daug-cc-pVTZ
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 1.575 1.573 1.594 1.578 1.576 1.577
density functional LSDA 1.451 1.528 1.528 1.566 1.574 1.574 1.591 1.558 1.559 1.572 1.569 1.583 1.576 1.564   1.585 1.567    
BLYP 1.466 1.547 1.548 1.584 1.592 1.592 1.613 1.579 1.580 1.588 1.594 1.601 1.593 1.586   1.606 1.592    
B1B95 1.454 1.539 1.539 1.581 1.587 1.587 dnf 1.575 1.575 1.585 1.583 1.594 1.590 1.578   1.597 dnf    
B3LYP 1.454 1.537 1.537 1.576 1.585 1.584 1.602 1.570 1.571 1.581 1.583 1.592 1.585 1.576 1.573 1.597 1.581 1.577  
B3LYPultrafine   1.538     1.585 1.585 1.602 1.569   1.581 1.583 1.593 1.586 1.576   1.597 1.584    
B3PW91 1.455 1.541 1.541 1.582 1.590 1.589 1.605 1.574 1.575 1.586 1.585 1.597 1.591 1.579   1.598 1.583    
mPW1PW91 1.452 1.538 1.538 1.579 1.587 1.586 1.602 1.570 1.572 1.583 1.582 1.594 1.589 1.576   1.596 1.580    
M06-2X 1.442 1.537 1.537 1.575 1.584 1.584 1.597 1.568 1.569 1.581 1.579 1.594 1.585 1.576   1.592 1.580    
PBEPBE 1.465 1.547 1.547 1.585 1.593 1.593 1.612 1.579 1.580 1.588 1.590 1.599 1.594 1.584   1.605 1.589    
PBEPBEultrafine   1.548     1.593 1.593 1.612 1.578   1.589 1.592 1.600 1.594 1.584   1.605 1.588    
PBE1PBE 1.451 1.537 1.537 1.578 1.587 1.587 1.601 1.569 1.570 1.582 1.581 1.592 1.588 1.575   1.596 1.578    
HSEh1PBE 1.451 1.537 1.537 1.578 1.587 1.586 1.601 1.569 1.571 1.582 1.581 1.593 1.587 1.576   1.596 1.579    
TPSSh 1.456 1.541 1.541 1.580 1.589 1.588 1.600 1.573 1.574 1.585 1.584 1.595 1.589 1.582 1.574 1.597 1.582 1.577  
wB97X-D 1.454 1.544 1.551 1.587 1.594 1.594 1.607 1.582 1.586 1.593 1.596 1.600 1.607 1.590 1.585 1.607 1.593 1.589  
B97D3 1.474 1.558 1.559 1.597 1.605 1.604 1.623 1.592 1.593 1.601 1.604 1.610 1.605 1.597 1.595 1.617 1.602 1.599 1.601
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.443 1.542 1.542 1.592 1.597 1.598 1.621 1.579 1.580 1.598 1.602 1.605 1.600 1.592 1.594 1.621 1.600 1.600  
MP2=FULL 1.442 1.541 1.541 1.590 1.594 1.593 1.597 1.571 1.576 1.591 1.592 1.603 1.597 1.585 1.577 1.600 1.585 1.572  
MP3         1.594   1.594       1.591 1.601 1.597 1.583          
MP3=FULL   1.536 1.536 1.588 1.591 1.589 1.587 1.566 1.570 1.586 1.580 1.599 1.594 1.574   1.587 1.572    
MP4   1.551     1.602     1.577 1.581   1.602 1.606 1.603 1.591   1.622 1.605    
MP4=FULL   1.550     1.596       1.577   1.591   1.600 1.581   1.596 1.583    
B2PLYP 1.451 1.539 1.539 1.581 1.589 1.588 1.607 1.570 1.572 1.585 1.588 1.595 1.589 1.583   1.602 1.588    
B2PLYP=FULL 1.450 1.539 1.539 1.580 1.587 1.586 1.599 1.569 1.570 1.583 1.584 1.595 1.588 1.577   1.596 1.581    
B2PLYP=FULLultrafine 1.451 1.539 1.539 1.580 1.588 1.586 1.600 1.568 1.570 1.583 1.584 1.595 1.589 1.577   1.597 1.581    
Configuration interaction CID   1.538 1.538 1.590 1.595     1.571     1.590   1.597 1.583          
CISD   1.541 1.541 1.592 1.596     1.572     1.591   1.598 1.584          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.546 1.546 1.595 1.600 1.599 1.618 1.575 1.579 1.596 1.596 1.603 1.601 1.589   1.616 1.599    
QCISD(T)         1.600     1.575     1.598 1.605 1.602 1.589   1.618 1.601    
QCISD(T)=FULL         1.594   1.590       1.587   1.599 1.579 1.573 1.592 1.579 1.566  
QCISD(TQ)         1.598   1.617       1.597   1.600 1.587 1.589 1.616 1.599 1.595  
QCISD(TQ)=FULL         1.593   1.588       1.586   1.597 1.578 1.572 1.591 1.578 dnf  
Coupled Cluster CCD   1.538 1.538 1.591 1.595 1.596 1.613 1.572 1.575 1.594 1.594 1.602 1.598 1.586   1.612 1.595    
CCSD         1.598     1.574   1.595 1.595 1.603 1.600 1.587 1.587 1.614 1.597 1.592  
CCSD=FULL         1.594         1.588 1.584 1.601 1.597 1.577 1.570 1.590 1.575 1.562  
CCSD(T)         1.599 1.598 1.618 1.575 1.579 1.597 1.598 1.605 1.602 1.588 1.590 1.618 1.600 1.596  
CCSD(T)=FULL         1.594           1.587 1.602 1.598 1.579 1.572 1.592 1.579 1.565  
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.651 1.645 1.538 1.544 1.600 1.588     1.579
density functional LSDA                 1.562
BLYP                 1.584
B1B95 1.641 1.640             1.576
B3LYP 1.644 1.644 1.549 1.558 1.590 1.586     1.579
B3LYPultrafine                 1.574
B3PW91                 1.577
mPW1PW91                 1.574
M06-2X                 1.576
PBEPBE                 1.585
PBEPBEultrafine                 1.582
PBE1PBE                 1.573
HSEh1PBE                 1.573
TPSSh                 1.575
wB97X-D 1.640 1.640 1.542 1.551 1.600 1.595     1.587
B97D3                 1.595
Moller Plesset perturbation MP2 1.656 1.650 1.552 1.556 1.608 1.600     1.592
MP2=FULL                 1.585
MP3                 1.584
MP3=FULL                 1.576
MP4                 1.592
MP4=FULL                 1.583
B2PLYP                 1.579
B2PLYP=FULL                 1.576
B2PLYP=FULLultrafine                 1.576
Configuration interaction CID                 1.584
CISD                 1.584
Quadratic configuration interaction QCISD                 1.588
QCISD(T)                 1.589
QCISD(T)=FULL                 1.581
QCISD(TQ)                 1.588
QCISD(TQ)=FULL                 1.580
Coupled Cluster CCD                 1.586
CCSD                 1.587
CCSD=FULL                 1.579
CCSD(T)                 1.589
CCSD(T)=FULL                 1.581
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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