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Geometry Comparison

B2 (Boron diatomic)


distance is atom 1 (B) to atom 2 (B)

Experimental bond length is 1.590  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.306
PM3 1.454
PM6 1.489
composite G2 1.476
G3 1.476
G3B3 1.510
G3MP2 1.597
G4 1.508
CBS-Q 1.480

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-pVTZ
hartree fock HF 1.447 1.515 1.515 1.516 1.341 1.506 1.508 1.504 1.504 1.504 1.636 1.502 1.515 1.503 1.501 1.515 1.503 1.501 1.649 1.636 1.636 1.503
ROHF 1.447 1.515 1.515 1.516 1.506 1.506 1.508 1.504 1.504 1.503   1.632 1.515 1.503 1.635 1.515 1.502 1.635     1.637  
density functional LSDA 1.489 1.535 1.535 1.537 1.529 1.529 1.530 1.520 1.520 1.526   1.521 1.538 1.519   1.536 1.519       1.603  
BLYP 1.499 1.543 1.543 1.544 1.499 1.537 1.538 1.530 1.530 1.534   1.530 1.544 1.528             1.619  
B1B95 1.478 1.529 1.529 1.531 1.522 1.522 1.523 1.517 1.517 1.520   1.516 1.530 1.515 1.514 1.529 1.515 1.514 1.629 1.616 1.615  
B3LYP 1.484 1.531 1.531 1.533 1.524 1.524 1.525 1.518 1.518 1.521   1.518 1.532 1.516 1.515 1.531 1.516 1.514 1.628 1.612 1.612  
B3LYPultrafine   1.531     1.524 1.524 1.525 1.518       1.518 1.532 1.516   1.531 1.516       1.612  
B3PW91 1.482 1.533 1.533 1.534 1.526 1.526 1.527 1.520 1.520 1.523   1.520 1.533 1.518             1.615  
mPW1PW91 1.479 1.531 1.531 1.532 1.523 1.523 1.524 1.518 1.518 1.521   1.518 1.530 1.517   1.530 1.516       1.614  
M06-2X 1.476 1.527 1.528 1.529 1.520 1.520 1.521 1.515 1.515 1.517 1.512 1.513 1.528 1.514   1.527 1.513       1.615  
PBEPBE 1.496 1.545 1.545 1.546 1.538 1.538 1.539 1.532 1.532 1.536   1.532 1.545 1.531 1.529 1.544 1.530 1.529     1.619  
PBEPBEultrafine   1.545     1.538 1.538 1.539 1.532       1.532 1.545 1.531   1.544 1.530       1.619  
PBE1PBE 1.479 1.532 1.532 1.533 1.525 1.525 1.526 1.520 1.520 1.522   1.519 1.532 1.518   1.531 1.518       1.614  
HSEh1PBE 1.479 1.532 1.532 1.533 1.525 1.525 1.526 1.519 1.519 1.522   1.519 1.532 1.518   1.531 1.518       1.614  
TPSSh   1.542 1.542 1.543 1.499 1.534 1.499 1.529   1.499   1.528 1.541 1.495   1.540 1.527       1.619  
wB97X-D     1.499   1.499   1.499   1.492     1.493 1.499 1.491     1.490          
B97D3   1.499     1.499   1.499   1.497   1.494 1.539   1.496     1.538         1.538
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-pVTZ
Moller Plesset perturbation MP2 1.483 1.542 1.542 1.545 1.499 1.523 1.525 1.498 1.528 1.521   1.521 1.544 1.521 1.516 1.545 1.521 1.516 1.619 1.597 1.597  
MP2=FULL 1.483 1.542 1.542 1.545 1.521 1.521 1.523 1.526 1.526 1.516   1.519 1.543 1.513 1.509 1.543 1.509 1.509 1.617 1.593 1.593  
ROMP2 1.483 1.542 1.542 1.545 1.523 1.523 1.526 1.528 1.528 1.522   1.598 1.545 1.522   1.545         1.598  
MP3         1.524   1.499         1.523 1.548 1.523             1.600  
MP3=FULL         1.499   1.499         1.521 1.547 1.514             1.596  
MP4   1.550     1.529       1.535     1.527 1.552 1.527   1.553 1.527       1.604  
MP4=FULL   1.550     1.526       1.534       1.551 1.518   1.551 1.516       1.600  
B2PLYP 1.481 1.534 1.534 1.536 1.523 1.523 1.525 1.521 1.521 1.521   1.519 1.536 1.490   1.535 1.518       1.607  
B2PLYP=FULL 1.481 1.534 1.534 1.536 1.522 1.522 1.524 1.521 1.521 1.519   1.518 1.535 1.515   1.535 1.515       1.605  
B2PLYP=FULLultrafine         1.522               1.535 1.515     1.515          
Configuration interaction CID   1.545 1.545 1.548 1.522     1.527                         1.605  
CISD   1.547 1.547 1.551 1.525     1.530                         1.606  
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-pVTZ
Quadratic configuration interaction QCISD   1.550 1.550 1.554 1.527 1.527 1.529 1.533 1.533 1.525   1.525 1.550 1.524   1.550 1.524       1.604  
QCISD(T)         1.531             1.529 1.554 1.529   1.555 1.529       1.601  
QCISD(T)=FULL         1.529   1.530           1.553 1.520 1.517 1.553 1.518 1.516        
QCISD(TQ)         1.624   1.630           1.660 1.631 1.624 1.663 1.631 1.624        
QCISD(TQ)=FULL         1.529   1.531           1.554 1.521 1.517 1.555 1.519 1.517        
Coupled Cluster CCD   1.547 1.547 1.551 1.523 1.523 1.525 1.529 1.529 1.521   1.521 1.546 1.521   1.547 1.520   1.628 1.602 1.602  
CCSD         1.526             1.524 1.549 1.523 1.518 1.549 1.523 1.518     1.601  
CCSD=FULL         1.524             1.523 1.548 1.514 1.511 1.548 1.513 1.511     1.598  
CCSD(T)         1.530           1.488 1.529 1.554 1.529 1.523 1.554 1.528 1.523 1.626 1.598 1.598  
CCSD(T)=FULL         1.528             1.527 1.553 1.519 1.516 1.553 1.518 1.516 1.624 1.594 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-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 1.562 1.553 1.529 1.513 1.530 1.529     1.489
density functional B1B95 1.683 1.664              
B3LYP 1.585 1.576 1.551 1.535 1.550 1.551     1.489
PBEPBE                 1.496
Moller Plesset perturbation MP2 1.602 1.576 1.562 1.531 1.565 1.564     1.494
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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