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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 AM1 1.617
PM3 1.586
PM6 1.362
composite G2 1.555
G3 1.555
G3B3 1.547
G3MP2 1.555
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
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 1.564 1.554 1.575 1.562 1.554 1.566 1.558   1.574 1.561
density functional LSDA 1.441 1.516 1.516 1.560 1.541 1.541 1.572 1.549 1.549 1.554   1.589 1.564 1.558   1.571 1.559   1.554 1.550      
BLYP 1.460 1.537 1.537 1.578 1.559 1.560 1.601 1.570 1.570 1.571 1.584 1.611 1.579 1.582   1.599 1.585   1.572 1.575   1.598 1.584
B1B95 1.442 1.527 1.527 1.571 1.553 1.555 1.588 1.563 1.563 1.567 dnf 1.600 1.576 1.572   dnf 1.566   1.567 1.565   dnf 1.571
B3LYP 1.439 1.524 1.524 1.568 1.551 1.551 1.586 1.560 1.560 1.563 1.572 1.599 1.572 1.570 1.561 1.585 1.572 1.563 1.564 1.563   1.584 1.571
B3LYPultrafine   1.524     1.551 1.552 1.587 1.560   1.564 1.572 1.598 1.572 1.570   1.585 1.565   1.564 1.563   1.584 1.571
B3PW91 1.445 1.529 1.529 1.574 1.557 1.557 1.588 1.565 1.565 1.568 1.575 1.603 1.579 1.575   1.588 1.575   1.570 1.567   1.588 1.574
mPW1PW91 1.440 1.525 1.525 1.570 1.553 1.553 1.584 1.561 1.562 1.565 1.571 1.599 1.576 1.571   1.584 1.572   1.567 1.563   1.583 1.570
M06-2X 1.421 1.524 1.524 1.565 1.549 1.549 1.578 1.556 1.556 1.560 1.564 1.593 1.571 1.565   1.577 1.566   1.562 1.561   1.576 1.566
PBEPBE 1.463 1.538 1.537 1.580 1.562 1.562 1.599 1.570 1.570 1.572 1.583 1.609 1.582 1.581   1.597 1.584   1.575 1.574   1.597 1.582
PBEPBEultrafine   1.537     1.562 1.562 1.599 1.570   1.573 1.583 1.608 1.583 1.580   1.598 1.583   1.575 1.574   1.597 1.582
PBE1PBE 1.439 1.524 1.524 1.570 1.553 1.553 1.584 1.560 1.560 1.564 1.570 1.597 1.575 1.570   1.583 1.570   1.566 1.562   1.582 1.569
HSEh1PBE 1.439 1.524 1.524 1.569 1.553 1.553 1.584 1.560 1.560 1.564 1.571 1.598 1.574 1.570   1.583 1.571   1.565 1.563   1.583 1.569
TPSSh 1.452 1.530 1.530 1.573 1.556 1.557 1.575 1.565 1.565 1.568 1.575 1.602 1.578 1.567 1.563 1.588 1.576 1.566 1.569 1.567   1.588 1.574
wB97X-D 1.447 1.533 1.533 1.580 1.564 1.564 1.598 1.575 1.575 1.576 1.587 1.612 1.587 1.586 1.574 1.598 1.587 1.576       1.597 1.585
B97D3 1.477 1.548 1.548 1.592 1.574 1.574 1.609 1.582 1.582 1.584 1.595 1.619 1.594 1.592 1.583 1.608 1.595 1.586       1.607 1.594
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.437 1.531 1.531 1.585 1.566 1.570 1.609 1.565 1.570 1.584 1.592 1.612 1.590 1.588 1.582 1.610 1.595 1.587 1.580 1.565   1.609 1.594
MP2=FULL 1.437 1.530 1.530 1.585 1.564 1.567 1.588 1.567 1.567 1.579 1.584 1.611 1.589 1.571 1.567 1.584 1.582 1.564 1.577 1.559   1.595 1.576
MP3         1.565   1.563       1.579 1.603 1.585 1.577         1.574 1.571   1.596 1.580
MP3=FULL   1.524 1.524 1.580 1.560 1.562 1.567 1.561 1.561 1.572 1.571 1.602 1.584 1.569   1.570 1.568   1.571 1.562   1.582 1.562
MP4   1.538     1.572     1.572 1.572   1.593 1.612 1.592 1.588   1.613 1.597   1.582 1.583   1.612 1.596
MP4=FULL   1.537     1.569       1.568   1.584   1.591 1.580   1.581 1.583   1.580 1.573   1.596 1.577
B2PLYP 1.442 1.525 1.525 1.572 1.556 1.556 1.592 1.561 1.561 1.569 1.577 1.601 1.577 1.567   1.591 1.578   1.568 1.568   1.590 1.577
B2PLYP=FULL 1.442 1.525 1.525 1.572 1.564 1.555 1.585 1.560 1.560 1.567 1.574 1.600 1.576 1.572   1.583 1.574   1.567 1.565   1.587 1.571
B2PLYP=FULLultrafine 1.443 1.525 1.525 1.572 1.555 1.555 1.585 1.560 1.560 1.567 1.574 1.600 1.577 1.571   1.583 1.574       1.568 1.587 1.571
Configuration interaction CID   1.526 1.526 1.581 1.566     1.565     1.578   1.586 1.577         1.574 1.571   1.595 1.580
CISD   1.529 1.529 1.583 1.567     1.566     1.580   1.588 1.578         1.576 1.572   1.597 1.581
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.533 1.533 1.587 1.570 1.570 1.605 1.569 1.569 1.582 1.585 1.609 1.590 1.583   1.605 1.588   1.580 1.577   1.604 1.588
QCISD(T)         1.570     1.570     1.588 1.610 1.590 1.584   1.607 1.591   1.580 1.579   1.606 1.590
QCISD(T)=FULL         1.566   1.581       1.579   1.589 1.576 1.562 1.576 1.577 1.557 1.577 1.570   1.590 1.571
Coupled Cluster CCD   1.527 1.527 1.583 1.564 1.567 1.600 1.566 1.566 1.579 1.582 1.606 1.587 1.580   1.600 1.584   1.576 1.574   1.599 1.583
CCSD         1.568 1.568 1.602 1.568 1.568 1.580 1.583 1.607 1.589 1.581 1.573 1.602 1.586 1.577 1.578 1.576   1.601 1.585
CCSD=FULL         1.565         1.575 1.575 1.606 1.587 1.573 1.558 1.573 1.572 1.552 1.575 1.567   1.587 1.566
CCSD(T)   1.533     1.570 1.570 1.605 1.569 1.569 1.582 1.587 1.609 1.590 1.584 1.577 1.606 1.590 1.582 1.580 1.579   1.605 1.590
CCSD(T)=FULL         1.566           1.578 1.608 1.589 1.576 1.561 1.576 1.576 1.556 1.577 1.569   1.590 1.571
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 cc-pCVDZ cc-pCVTZ aug-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 1.709 1.676 1.528 1.522 1.606 1.601     1.558
density functional BLYP                 1.578
B1B95 1.699 1.672             1.567
B3LYP 1.701 1.676 1.544 1.538 1.600 1.602     1.566
B3LYPultrafine                 1.566
B3PW91                 1.569
mPW1PW91                 1.565
M06-2X                 1.564
PBEPBE                 1.576
PBEPBEultrafine                 1.576
PBE1PBE                 1.564
HSEh1PBE                 1.564
TPSSh                 1.568
wB97X-D 1.703 1.676 1.539 1.534 1.615 1.615     1.580
B97D3                 1.588
Moller Plesset perturbation MP2 1.726 1.701 1.553 1.546 1.625 1.622     1.584
MP2=FULL                 1.577
MP3                 1.573
MP3=FULL                 1.565
MP4                 1.584
MP4=FULL                 1.576
B2PLYP                 1.570
B2PLYP=FULL                 1.568
B2PLYP=FULLultrafine                 1.568
Configuration interaction CID                 1.573
CISD                 1.574
Quadratic configuration interaction QCISD                 1.578
QCISD(T)                 1.580
QCISD(T)=FULL                 1.573
Coupled Cluster CCD                 1.576
CCSD                 1.577
CCSD=FULL                 1.570
CCSD(T)                 1.580
CCSD(T)=FULL                 1.572
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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