return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

GaAs (Gallium arsenide)


distance is atom 1 (Ga) to atom 2 (As)

Experimental bond length is 2.530  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 1.750
PM6 1.925
composite G2 2.506
G3 2.565
G3B3 2.582
G4 2.569
CBS-Q 2.513

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-pVDZ daug-cc-pVTZ
hartree fock HF 2.145 2.640 2.534 2.568 2.504 2.504 2.516 2.570 2.570 2.475 2.567 2.567 2.564 2.569 2.568 2.578 2.572 2.568 2.579 2.572
ROHF   2.640 2.534 2.568 2.504 2.504 2.516 2.570 2.570   2.567 2.567 2.564 2.569 2.568 2.578 2.572 2.568 2.579 2.572
density functional LSDA 2.014   2.499 2.519 2.469 2.469 2.477 2.525 2.525 2.434   2.525 2.532 2.519   2.537 2.520      
BLYP 2.041 2.641 2.578 2.611 2.562 2.562 2.575 2.621 2.621 2.519 2.612 2.620 2.626 2.615   2.634 2.617   2.634 2.617
B1B95 dnf 2.525 2.525 2.547 2.490 2.490 2.500 2.552 2.552 2.457 2.545 2.552 2.552 2.550   2.560 2.552   2.560 2.552
B3LYP 1.877 2.183 2.548 2.580 2.526 2.526 2.538 2.586 2.586 2.489 2.578 2.585 2.588 2.581 2.582 2.597 2.583 2.582 2.597 2.583
B3LYPultrafine   2.183     2.526 2.526 2.538 2.586   2.489 2.578 2.585 2.588 2.581   2.597 2.583   2.597 2.583
B3PW91 1.880 2.176 2.537 2.559 2.505 2.505 2.514 2.564 2.564 2.469 2.556 2.563 2.566 2.561   2.573 2.562   2.573 2.562
mPW1PW91 2.052 2.615 2.531 2.553 2.497 2.497 2.507 2.557 2.557 2.463 2.549 2.556 2.557 2.553   2.566 2.555   2.566 2.555
M06-2X 2.052 2.604 2.527 2.565 2.502 2.502 2.512 2.568 2.568 2.475 2.563 2.571 2.565 2.569   2.576 2.572   2.576 2.572
PBEPBE dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf   dnf dnf
PBEPBEultrafine   2.629     2.528 2.528 2.538 2.587   2.488 2.577 2.587 2.590 2.583   2.597 2.584   2.597 2.584
PBE1PBE 2.050 2.531 2.531 2.553 2.497 2.497 2.506 2.556 2.556 2.462 2.549 2.556 2.557 2.554   2.565 2.555   2.565 2.555
HSEh1PBE 1.878 2.616 2.532 2.556 2.500 2.500 2.510 2.559 2.559 2.465 2.552 2.559 2.561 2.557   2.569 2.558   2.569 2.558
TPSSh 1.884 dnf 2.542 dnf 2.507 2.507 2.516 2.567 2.567 dnf 2.558 2.566 2.569 2.562 2.563 2.576 2.564 2.562 2.576 2.564
wB97X-D 2.039 2.593 2.515 2.537 2.484 2.484 2.494 2.185 2.185 2.452 2.536 2.541 2.542 2.541 2.541 2.552 2.543 2.541 2.552 2.543
B97D3 2.081 2.660 2.579 2.601 2.549 2.549 2.561 2.611 2.611 2.509 dnf dnf 2.613 dnf 2.607 2.621 2.607 2.605 2.621 dnf
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.052 2.651 2.520 2.586 2.520 2.520 2.533 2.575 2.575 2.476 2.566 2.530 2.547 2.510 2.511 2.568 2.515 2.505 2.569 2.513
MP2=FULL 2.052 2.649 2.513 2.582 2.497 2.497 2.510 2.544 2.544 2.409 2.519 2.529 2.540 2.481 2.500 2.561 2.483 2.486 2.562 2.479
ROMP2 1.978 2.520 2.520 2.587 2.519 2.519 2.533 2.575 2.575 2.476 2.566 2.530 2.547 2.510   2.568     2.569 2.514
MP3         2.523   2.537         2.544 2.552 2.523            
MP3=FULL         2.505   2.518         2.548 2.547 2.505            
MP4   2.669     2.531       2.586     2.542 2.559 dnf   2.581 2.524      
MP4=FULL   2.667     2.510       2.556       2.551 2.489   2.574 2.493      
B2PLYP 2.093 2.634 2.535 2.581 2.520 2.520 2.533 2.579 2.579 2.481 2.572 2.562 2.570 2.554   2.583 2.557   2.584 2.557
B2PLYP=FULL 2.093 2.633 2.533 2.579 2.511 2.511 2.524 2.568 2.568 2.458 2.554 2.562 2.567 2.545   2.581 2.547   2.581 2.546
B2PLYP=FULLultrafine 2.093 2.633 2.533 2.579 2.511 2.511 2.524 2.568 2.568 2.458 2.554 2.562 2.567 2.545   2.581 2.547   2.581 2.546
Configuration interaction CID   2.653 2.523 2.587 2.518     2.573     2.562   2.551 2.521         2.572 2.524
CISD   2.658 2.524 2.592 2.520     2.576     2.563   2.553 2.520         2.573 2.523
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.669 2.528 2.603 2.526 2.526 2.540 2.582 2.582 2.475 2.568 2.546 2.558 2.520   2.579 2.525   2.580 2.524
QCISD(T)         2.531     2.588     2.572 2.551 2.563 2.521   2.583 2.528   2.584 2.527
QCISD(T)=FULL         2.511   2.522       2.537   2.557 2.498 2.517 2.576 2.501 2.505 2.577 2.498
QCISD(TQ)         2.531   2.544           2.564 2.525 dnf 2.584 2.531 dnf    
QCISD(TQ)=FULL         2.511   2.523           2.557 dnf dnf 2.578 dnf dnf    
Coupled Cluster CCD   2.660 2.524 2.594 2.521 2.521 2.535 2.577 2.577 2.473 2.565 2.542 2.553 2.520   2.575 2.525   2.576 2.524
CCSD         2.524 2.524 2.538 2.580 2.580 2.474 2.567 2.545 2.556 2.520 2.521 2.577 2.526 2.517 2.578 2.525
CCSD=FULL         2.505         2.417 2.534 2.547 2.550 2.498 2.515 2.571 2.500 2.503 2.572 2.497
CCSD(T)         2.530 2.530 2.543 2.586 2.586 2.477 2.572 2.549 2.562 2.521 2.524 2.582 2.528 2.520 2.583 2.527
CCSD(T)=FULL         2.509           2.536 2.551 2.555 2.498 2.517 2.575 2.501 2.505 2.576 2.498
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-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 2.597   2.597   2.297 2.303 2.560   2.564
ROHF             2.560   2.564
density functional LSDA             2.524    
BLYP             dnf   2.612
B1B95             2.553   2.546
B3LYP 2.623   2.623   2.246 2.244 2.584   2.578
B3LYPultrafine             2.584   2.578
B3PW91             2.563   2.557
mPW1PW91             2.555   2.550
M06-2X             2.574   2.566
PBEPBE             dnf   dnf
PBEPBEultrafine             dnf   2.579
PBE1PBE             2.555   2.550
HSEh1PBE             2.558   2.553
TPSSh             2.566   2.559
wB97X-D 2.206   2.206   2.240 2.242 2.542   2.536
B97D3             dnf   2.602
Moller Plesset perturbation MP2 2.564   2.564   2.199 2.211 2.503   2.513
MP2=FULL             2.489   2.507
ROMP2             2.503   2.513
MP3             2.517    
MP3=FULL             2.508    
MP4             2.511    
MP4=FULL             2.497    
B2PLYP             2.552   2.552
B2PLYP=FULL             2.548   2.550
B2PLYP=FULLultrafine             2.548   2.550
Configuration interaction CID             2.513   2.522
CISD             2.512   2.521
Quadratic configuration interaction QCISD             2.513   2.524
QCISD(T)             2.515   2.527
QCISD(T)=FULL             2.503   2.524
Coupled Cluster CCD             2.513   2.523
CCSD             2.513   2.525
CCSD=FULL             2.503   2.521
CCSD(T)             2.515   2.527
CCSD(T)=FULL             2.503   2.523
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.