return to home page

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

Geometry Comparison

NaCl (Sodium Chloride)


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

Experimental bond length is 2.361  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.700
composite G2 2.397
G3 2.397
G3B3 2.376
G4 2.377
CBS-Q 2.397

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-pV(T+d)Z
hartree fock HF 2.220 2.421 2.378 2.433 2.397 2.397 2.406 2.401 2.401 2.385 2.389 2.405 2.398   2.396   2.397 2.396 2.397
density functional LSDA 2.185 2.364 2.313 2.375 2.342 2.342 2.355 2.347 2.347 2.322     2.342 2.345   2.345      
SVWN   2.364     2.342   2.355                        
BLYP 2.221 2.404 2.358 2.421 2.389 2.389 2.406 2.401 2.401 2.373           2.399      
B1B95 2.213 2.403 2.360 2.416 2.379 2.380 2.394 2.387 2.387 2.364     2.384 2.381   dnf      
B3LYP 2.213 2.393 2.347 2.409 2.376 2.376 2.391 2.386   2.361 2.372 2.388 2.376   2.376   2.381 2.377 2.380
B3LYPultrafine         2.376                       2.388    
B3PW91   2.408 2.363 2.416 2.381 2.381 2.393 2.387   2.366           2.388      
mPW1PW91   2.401   2.411 2.376 2.376 2.387 2.382 2.382 2.361           2.384      
M06-2X         2.364                            
PBEPBE   2.404     2.383 2.383 2.397 2.390 2.390 2.366 2.376   2.384 2.386          
PBEPBEultrafine         2.382                            
PBE1PBE         2.373                            
HSEh1PBE         2.374                            
TPSSh         2.389   2.395             2.390          
Moller Plesset perturbation MP2   2.434 2.376 2.447 2.395 2.393 2.404 2.386 2.386     2.405 2.402 2.402 2.405 2.425 2.413 2.408 2.405
MP2=FULL   2.434     2.393 2.391 2.400 2.380           2.398 2.386 2.409     2.397
MP3         2.392   2.394                        
MP3=FULL         2.393   2.398                        
MP4         2.395     2.386           2.406          
B2PLYP         2.378                 2.390          
Configuration interaction CID         2.392     2.384                      
CISD         2.393                            
Quadratic configuration interaction QCISD   2.436     2.394   2.404 2.386 2.386       2.403 2.403          
QCISD(T)         2.396     2.387                      
Coupled Cluster CCD         2.393     2.384         2.401            
CCSD         2.394     2.386                      
CCSD(T)         2.396 2.396   2.387     2.401   2.403 2.405   2.427 2.413    

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 2.508 2.452 2.430 2.389 2.433 2.415
density functional B1B95 2.503 2.448        
B3LYP 2.504 2.451 2.438 2.397 2.435 2.395
Moller Plesset perturbation MP2 2.517 2.449 2.446 2.382 2.434 2.426
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.