return to home page

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

Geometry Comparison

NaBr (Sodium Bromide)


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

Experimental bond length is 2.502  Å

Display Options
Switch to bar chart display
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
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
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    
SVWN   2.515     2.446   2.470                      
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 2.549 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         2.476                          
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         2.485                          
TPSSh         2.495   2.514             2.526        
Moller Plesset perturbation MP2 2.319 2.581 2.466 2.548 2.519 2.520 2.546 2.536 2.536 2.526   2.552 2.551 2.542 2.546 2.575 2.553 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        
Configuration interaction CID   2.581     2.518       2.535 2.523                
CISD   2.583     2.518       2.536 2.523                
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 2.519 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  

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.644   2.594   2.617 2.596
density functional B1B95 2.638          
B3LYP 2.640   2.600   2.619 2.574
Moller Plesset perturbation MP2 2.660   2.610   2.615 2.607
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.