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

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 1.540
PM6 1.262
composite G2 1.636
G3 1.636
G3B3 1.621
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
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
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    
SVWN 1.534 1.646 1.646 1.641 1.636 1.629 1.627 1.605 1.601 1.624 1.599 1.597 1.609 1.615 1.600 1.597 1.605 1.599 1.597    
BLYP 1.537 1.638 1.638 1.632 1.628 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    
B1B95 1.530 1.636 1.636 1.633 1.628 dnf 1.621 1.601 1.599 1.621 1.597 1.596 1.605 1.611 1.596 1.595 1.609 1.596 1.595    
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
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    
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 1.599 1.597    
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    
M06-2X 1.520 1.620 1.620 1.623 1.620 1.615 1.614 1.591 1.590 1.614 1.588 1.587 1.596 1.604 1.588 1.588 1.603 1.587 1.588    
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    
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    
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    
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 1.599 1.597 1.611 1.599 1.597    
TPSSh         1.631   1.626               1.606            
Moller Plesset perturbation MP2 1.527 1.652 1.652 1.651 1.639 1.624 1.623 1.607 1.599 1.625 1.605 1.602 1.602 1.616 1.603 1.600 1.619 1.604 1.603 1.612 1.602
MP2=FULL 1.527 1.652 1.652 1.651 1.639 1.623 1.622 1.605 1.594 1.616 1.596 1.593 1.600 1.612 1.602 1.581 1.586 1.588 1.569 1.608 1.594
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    
MP3=FULL         1.642   1.625                            
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    
B2PLYP         1.625                                
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    
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    
Quadratic configuration interaction QCISD 1.547 1.673 1.673 1.672 1.653 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    
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    
Coupled Cluster CCD 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    
CCSD 1.547 1.673 1.673 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    
CCSD=FULL 1.547 1.673 1.673 1.672 1.653 1.629 1.627 1.616 1.595 1.620 1.600 1.598 1.605 1.615 1.596 1.585 1.584 1.592 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
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

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional LSDA 1.690 1.672 1.642 1.646 1.634 1.630
SVWN 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
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
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=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
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.