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Geometry Comparison

NaBr (Sodium Bromide)


distance is atom 1 (Na) to atom 2 (Br)

Experimental bond length is 2.502  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 2.420
PM6 1.990
composite G2 2.511
G3B3 2.518
G4 2.510
CBS-Q 2.516

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-pVTZ
hartree fock HF 2.324 2.571 2.463 2.539 2.511 2.511 2.535 2.546 2.546 2.520 2.543 2.551   2.550 2.548 2.560 2.550 2.548 2.550
density functional LSDA 2.284 2.515 2.381 2.474 2.446 2.446 2.470 2.478 2.478 2.449     2.481 2.484   2.486      
BLYP 2.319 2.556 2.432 2.523 2.500 2.500 2.528 2.538 2.538 2.504       2.542          
B1B95 2.313   2.433 2.514 2.488 2.489 2.514 2.523 2.523 2.495     2.523 2.525   2.532      
B3LYP 2.313   2.424 2.511 2.487 2.487 2.513 2.524 2.524 2.492   2.530 2.519 2.527 2.522 2.532 2.525 2.522  
B3LYPultrafine                                 2.523    
B3PW91 2.314 2.562 2.440 2.519 2.492 2.492 2.515 2.526 2.526 2.497       2.530          
mPW1PW91 2.311 2.555 2.434 2.514 2.487 2.487 2.511 2.521 2.521 2.493       2.525          
M06-2X     2.431   2.476           2.505                
PBEPBE 2.313 2.557 2.431 2.518 2.492 2.492 2.518 2.527 2.527 2.497 2.522     2.531          
PBEPBEultrafine         2.492                            
PBE1PBE         2.483                            
HSEh1PBE   2.550     2.485   2.509             2.523          
TPSSh         2.495   2.514     2.500       2.526          
wB97X-D     2.473   2.501   2.523   2.533     2.539 2.523 2.537     2.535    
B97D3   2.571     2.515   2.537   2.547   2.544 2.569   2.550     2.560   2.559
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-pVTZ
Moller Plesset perturbation MP2 2.319 2.581 2.466 2.548 2.519 2.520 2.546 2.532 2.536 2.526   2.552 2.551 2.542 2.546 2.575 2.546 2.548  
MP2=FULL 2.316 2.582 2.461 2.549 2.513 2.514 2.539 2.526 2.526 2.496       2.530 2.507 2.563      
MP3         2.519   2.518                        
MP3=FULL         2.512   2.533                        
MP4 2.318 2.584     2.520       2.535 2.527       2.548          
B2PLYP         2.494                 2.526          
B2PLYP=FULLultrafine         2.491               2.524 2.525     2.519    
Configuration interaction CID   2.581     2.518       2.535 2.523                  
CISD   2.583     2.518       2.536 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-pVTZ
Quadratic configuration interaction QCISD 2.318 2.584   2.551 2.520 2.520 2.545 2.536 2.536 2.525     2.551 2.547          
QCISD(T)   2.585 2.467 2.552 2.521   2.547 2.536 2.536 2.527                  
Coupled Cluster CCD 2.318 2.582   2.550 2.518 2.519 2.545 2.535 2.535 2.524     2.550 2.546          
CCSD         2.519                            
CCSD(T)     2.467 2.551 2.521   2.521 2.536 2.536 2.527 2.549   2.552 2.548   2.578 2.555    
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-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 2.644   2.594   2.617 2.596     2.534
density functional B1B95 2.638                
B3LYP 2.640   2.600   2.619 2.574     2.512
PBEPBE                 2.514
Moller Plesset perturbation MP2 2.660   2.610   2.615 2.607     2.534
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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