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

Geometry Comparison

BeF (Beryllium monofluoride)


distance is atom 1 (Be) to atom 2 (F)

Experimental bond length is 1.361  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.373
PM6 1.395
composite G2 1.364
G3 1.364
G3B3 1.369
G4 1.362
CBS-Q 1.386

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 1.297 1.376 1.376 1.409 1.364 1.364 1.373 1.364 1.364 1.354 1.352 1.377 1.399   1.352   1.354 1.352
ROHF   1.376 1.376   1.364 1.364 1.373 1.364                    
density functional LSDA 1.322 1.375 1.375 1.402 1.363 1.363 1.376 1.366 1.366 1.355     1.396 1.360   1.389    
SVWN   1.375     1.363   1.376                      
BLYP 1.336 1.386 1.386 1.415 1.378 1.378 1.395 1.382 1.382 1.371     1.408     1.408    
B1B95 1.322 1.380 1.380 1.410 1.369 1.370 1.383 1.373 1.373 1.362     1.403     dnf    
B3LYP 1.321 1.378 1.378 1.407 1.369 1.369 1.384 1.372   1.362 1.364 1.392 1.400   1.363   1.367 1.364
B3LYPultrafine         1.369                       1.366  
B3PW91   1.382 1.382 1.411 1.372 1.372 1.384 1.375   1.364           1.399    
mPW1PW91   1.380   1.409 1.369 1.369 1.382 1.372 1.372 1.361           1.397    
M06-2X         1.367                          
PBEPBE   1.388     1.378 1.378 1.393 1.382 1.382 1.371 1.374   1.410 1.376        
PBEPBEultrafine         1.378                          
PBE1PBE         1.369                          
HSEh1PBE         1.369                          
TPSSh         1.372   1.381             1.369        
Moller Plesset perturbation MP2   1.383 1.383 1.422 1.381 1.381 1.397 1.379 1.379 1.371   1.399 1.413   1.370 1.415 1.377 1.373
MP2=FULL   1.383     1.378 1.378 1.394 1.377             1.364 1.410    
MP3         1.375   1.373                      
MP3=FULL         1.370   1.379                      
MP4         1.382     1.380           1.374        
B2PLYP         1.372                 1.367        
Configuration interaction CID         1.375     1.371                    
CISD         1.377                          
Quadratic configuration interaction QCISD   1.385     1.380   1.394 1.376 1.376       1.412 1.370        
QCISD(T)         1.381     1.378                    
Coupled Cluster CCD         1.377     1.373         1.409          
CCSD         1.379     1.375                    
CCSD(T)         1.380 1.380   1.377     1.369   1.413 1.371   1.413 1.374  

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 1.434 1.374 1.389 1.356 1.435 1.391
density functional B1B95 1.435 1.384        
B3LYP 1.439 1.388 1.401 1.370 1.436 1.393
Moller Plesset perturbation MP2 1.459 1.399 1.416 1.380 1.456 1.412
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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