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Geometry Comparison

LiH (Lithium Hydride)


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

Experimental bond length is 1.595  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.407
PM3 1.541
PM6 1.262
composite G2 1.636
G3 1.636
G3B3 1.621
G3MP2 1.636
G4 1.619
CBS-Q 1.636

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.511 1.640 1.640 1.640 1.636 1.630 1.629 1.608 1.607 1.628 1.608 1.608 1.612 1.619 1.608 1.606 1.620 1.607 1.606 1.617 1.607 1.617 1.607
density functional LSDA 1.534 1.646 1.646 1.641 1.636 1.629 1.627 1.605 1.602 1.624 1.599 1.597 1.609 1.615 1.599 1.597 1.605 1.599 1.597     1.603 1.599
BLYP 1.537 1.638 1.638 1.632 1.630 1.622 1.621 1.603 1.600 1.621 1.597 1.596 1.607 1.611 1.597 1.597 1.608 1.596 1.596     1.607 1.596
B1B95 1.530 1.636 1.636 1.633 1.628 dnf 1.621 1.599 1.599 1.621 1.597 1.596 1.605 1.611 1.596 1.595 1.609 1.607 1.595     1.607 1.596
B3LYP 1.526 1.630 1.630 1.625 1.621 1.615 1.614 1.595 1.592 1.615 1.590 1.590 1.599 1.604 1.590 1.589 1.601 1.590 1.589 1.599 1.591 1.600 1.590
B3LYPultrafine 1.526 1.630 1.630 1.625 1.621 1.615 1.614 1.595 1.592 1.615 1.591 1.590 1.600 1.604 1.590 1.589 1.601 1.590 1.589     1.600 1.590
B3PW91 1.531 1.639 1.639 1.636 1.631 1.625 1.624 1.603 1.600 1.624 1.599 1.599 1.607 1.613 1.599 1.597 1.612 1.608 1.597     1.609 1.598
mPW1PW91 1.529 1.638 1.638 1.636 1.630 1.624 1.623 1.602 1.599 1.624 1.598 1.597 1.606 1.613   1.596 1.612 1.597 1.596     1.609 1.598
M06-2X 1.520 1.620 1.620 1.623 1.620 1.615 1.614 1.591 1.590 1.619 1.588 1.587 1.596 1.604 1.600 1.588 1.603 1.600 1.588     1.601 1.587
PBEPBE 1.542 1.648     1.637 1.632 1.631 1.610 1.607 1.631 1.605 1.604 1.615 1.620 1.605 1.605   1.604 1.604     1.615 1.605
PBEPBEultrafine 1.542 1.648 1.648 1.643 1.637 1.632 1.631 1.611 1.607 1.631 1.605 1.604 1.615 1.620 1.605 1.605 1.617 1.604 1.604     1.615 1.605
PBE1PBE 1.530 1.639 1.639 1.636 1.631 1.625 1.624 1.603 1.600 1.624 1.599 1.598 1.607 1.613 1.599 1.597 1.611 1.599 1.597     1.609 1.598
HSEh1PBE 1.530 1.638 1.638 1.635 1.631 1.624 1.623 1.603 1.600 1.624 1.599 1.598 1.607 1.613 1.598 1.597 1.611 1.599 1.597     1.609 1.598
TPSSh         1.631   1.626     1.627         1.606             1.607 1.596
wB97X-D     1.649   1.643   1.637   1.623       1.626 1.637 1.622     1.622       1.627 1.616
B97D3   1.656     1.647   1.640   1.618   1.616   1.626   1.615     1.616       1.627 1.617
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.527 1.652 1.652 1.651 1.639 1.624 1.623 1.614 1.599 1.627 1.605 1.602 1.602 1.616 1.603 1.600 1.619 1.612 1.603 1.612 1.602 1.616 1.605
MP2=FULL 1.527 1.652 1.652 1.651 1.639 1.623 1.622 1.605 1.594 1.620 1.596 1.593 1.600 1.612 1.602 1.581 1.586 1.600 1.569 1.608 1.594 1.572 1.583
MP3 1.537 1.660 1.660 1.659 1.644 1.624 1.623 1.610 1.596 1.626 1.606 1.604 1.601 1.615 1.604 1.603 1.620 1.606 1.604     1.618 1.606
MP3=FULL         1.642   1.625                             1.566 1.583
MP4 1.542 1.665 1.666 1.664 1.649 1.626 1.625 1.613 1.597 1.628 1.608 1.606 1.603 1.616 1.606 1.605 1.622 1.608 1.606     1.620 1.609
MP4=FULL 1.542 1.666 1.666 1.664 1.647 1.625 1.623 1.611 1.592 1.617 1.598 1.595 1.601 1.612 1.594 1.582 1.582 1.590 1.569     1.567 1.585
B2PLYP 1.524 1.635 1.635 1.632 1.628 1.616 1.615 1.597 1.592 1.620 1.593 1.592 1.599 1.606 1.604 1.591 1.606 1.593 1.592     1.604 1.593
B2PLYP=FULL   1.629     1.622   1.614                             1.589 1.587
B2PLYP=FULLultrafine         1.625                 1.604 1.589     1.588       1.589 1.587
Configuration interaction CID 1.546 1.669 1.669 1.667 1.650 1.627 1.626 1.615 1.598 1.628 1.609 1.607 1.604 1.617 1.607 1.606 1.623 1.609 1.607     1.621 1.610
CISD 1.547 1.673 1.673 1.672 1.653   1.629 1.618 1.600 1.630 1.610 1.608 1.607 1.619 1.608 1.607 1.625 1.610 1.608     1.622 1.611
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.547 1.673 1.673 1.672 1.649 1.630 1.629 1.618 1.600 1.631 1.610 1.608 1.607 1.619 1.615 1.607 1.625 1.617 1.608     1.622 1.611
QCISD(T) 1.547 1.674 1.674 1.672 1.654 1.630 1.629 1.618 1.600 1.630 1.610 1.608 1.607 1.618 1.608 1.607 1.625 1.610 1.608     1.622 1.611
QCISD(T)=FULL         1.653   1.627             1.616 1.596 1.584 1.584 1.592 1.570     1.568 1.587
QCISD(TQ)=FULL         1.653   1.627             1.616 1.596 1.584 1.584 1.592 1.570        
Coupled Cluster CCD 1.546 1.669 1.669 1.667 1.646 1.627 1.626 1.615 1.598 1.628 1.609 1.607 1.604 1.617 1.607 1.606 1.623 1.609 1.607     1.621 1.610
CCSD 1.547 1.673 1.673 1.672 1.649 1.630 1.629 1.618 1.600 1.631 1.610 1.608 1.607 1.619 1.615 1.607 1.625 1.617 1.608   1.607    
CCSD=FULL 1.547 1.673 1.673 1.672 1.648 1.629 1.627 1.616 1.595 1.624 1.600 1.598 1.605 1.615 1.607 1.585 1.584 1.604 1.571        
CCSD(T) 1.547 1.673 1.674 1.672 1.654 1.630 1.629 1.618 1.600 1.630 1.610 1.608 1.607 1.619 1.608 1.607 1.625 1.610 1.608 1.614 1.608 1.622 1.611
CCSD(T)=FULL 1.547 1.674 1.674 1.672 1.652 1.629 1.628 1.615 1.595 1.620 1.600 1.597 1.605 1.615 1.596 1.584 1.584 1.593 1.570 1.611 1.600 1.568 1.587
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ 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                 1.614
density functional LSDA 1.690 1.672 1.642 1.646 1.634 1.630      
BLYP 1.667 1.648 1.617 1.622 1.625 1.625      
B1B95 1.665 1.646 1.608 1.615 1.625 1.625      
B3LYP                 1.604
B3LYPultrafine 1.664 1.646 1.611 1.618 1.619 1.618      
B3PW91 1.669 1.650 1.611 1.618 1.629 1.628      
mPW1PW91 1.671 1.652 1.613 1.620 1.628 1.628      
M06-2X 1.664 1.648 1.608 1.616 1.618 1.617      
PBEPBE 1.677 1.658 1.624 1.629 1.636 1.635     1.615
PBEPBEultrafine 1.677 1.658 1.624 1.629 1.636 1.635      
PBE1PBE 1.674 1.655 1.616 1.623 1.629 1.628      
HSEh1PBE 1.672 1.654 1.617 1.623 1.628 1.628      
Moller Plesset perturbation MP2                 1.609
MP2=FULL 1.681 1.659 1.617 1.619 1.644 1.642      
MP3 1.689 1.664 1.624 1.622 1.652 1.648      
MP4 1.695 1.668 1.628 1.626 1.658 1.653      
MP4=FULL 1.695 1.668 1.628 1.626 1.657 1.654      
B2PLYP 1.671 1.650 1.613 1.618 1.625 1.624      
Configuration interaction CID 1.699 1.671 1.631 1.628 1.661 1.657      
CISD 1.704 1.675 1.635 1.631 1.665 1.661      
Quadratic configuration interaction QCISD 1.704 1.675 1.635 1.631 1.665 1.661      
QCISD(T) 1.704 1.675 1.635 1.631 1.665 1.661      
Coupled Cluster CCD 1.699 1.671 1.631 1.628 1.661 1.657      
CCSD 1.704 1.675 1.635 1.631 1.665 1.661      
CCSD=FULL 1.704 1.675 1.635 1.631 1.665 1.662      
CCSD(T) 1.704 1.675 1.635 1.631 1.665 1.661      
CCSD(T)=FULL 1.704 1.675 1.635 1.631 1.665 1.662      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.