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

Geometry Comparison

BeO (beryllium oxide)


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

Experimental bond length is 1.331  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.304
PM6 1.312
composite G2 1.296
G3 1.296
G3B3 1.331
G4 1.319
CBS-Q 1.296

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 1.269 1.327 1.327 1.322 1.296 1.296 1.300 1.291 1.291 1.293 1.291 1.305 1.307 1.275 1.290 1.309 1.294 1.291
density functional LSDA 1.335 1.365 1.365 1.358 1.332 1.332 1.335 1.326 1.326 1.328   1.343 1.343 1.327   1.341 1.327  
SVWN   1.365     1.332 1.332 1.335 1.326 1.326 1.328     1.343 1.327   1.341 1.327  
BLYP 1.347 1.377 1.377 1.372 1.348 1.348 1.351 1.341 1.341 1.343   1.359 1.358 1.342   1.359    
B1B95 1.324 1.358 1.358 1.353 1.324 1.327 1.329 1.321 1.321 1.323   1.334 1.338 1.319   1.336    
B3LYP 1.325 1.359 1.359 1.353 1.328 1.328 1.332 1.321 1.321 1.324 1.320 1.338 1.338 1.323 1.319 1.339 1.323 1.320
B3LYPultrafine         1.328               1.338 1.323   1.339 1.318  
B3PW91 1.326 1.360 1.360 1.355 1.328 1.328 1.331 1.322 1.322 1.325   1.338       1.339    
mPW1PW91 1.321 1.356 1.356 1.351 1.324 1.324 1.327 1.318 1.318 1.321   1.335 1.335 1.320   1.336 1.320  
M06-2X 1.306 1.345 1.345 1.340 1.318 1.318 1.322 1.312 1.312 1.315   1.327 1.326 1.315   1.329 1.315  
PBEPBE 1.346 1.378 1.378 1.374 1.347 1.347 1.351 1.341 1.341 1.344 1.338 1.358 1.359 1.342   1.359 1.342  
PBEPBEultrafine         1.347               1.359 1.342   1.359 1.342  
PBE1PBE 1.321 1.358 1.358 1.352 1.325 1.325 1.329 1.319 1.319 1.322   1.336 1.337 1.321   1.337 1.321  
HSEh1PBE 1.321 1.358 1.358 1.352 1.325 1.325 1.329 1.319 1.319 1.322   1.336 1.337 1.321   1.337 1.321  
TPSSh   1.367 1.367 1.362 1.335 1.335 1.338 1.329         1.346 1.330   1.347 1.330  
Moller Plesset perturbation MP2 1.373 1.404 1.404 1.399 1.360 1.360 1.364 1.351 1.351 1.355   1.370 1.375 1.354 1.348 1.379 1.356 1.350
MP2=FULL 1.373 1.404 1.404 1.399 1.356 1.356 1.360 1.348 1.348 1.341   1.369 1.372 1.348 1.341 1.368 1.345 1.342
MP3         1.318   1.317                      
MP3=FULL         1.314   1.318                      
MP4   1.606     1.455     1.418 1.418     1.440 1.528 1.400   1.447 1.397  
MP4=FULL   1.606     1.443       1.413       1.525 1.391   1.426 1.378  
B2PLYP         1.345                          
Configuration interaction CID   1.356 1.356 1.354 1.323     1.314                    
CISD   1.368 1.368 1.366 1.329     1.320                    
Quadratic configuration interaction QCISD   1.413 1.413 1.414 1.371 1.371 1.372 1.361 1.361 1.354   1.379 1.387 1.349   1.382 1.349  
QCISD(T)         1.338     1.337       1.352 1.354 1.345   1.360 1.346  
Coupled Cluster CCD   1.363 1.363 1.361 1.330 1.330 1.334 1.321 1.321 1.324   1.338 1.342 1.323   1.347 1.325  
CCSD         1.336     1.328       1.345 1.349 1.328 1.322 1.353 1.330 1.324
CCSD=FULL         1.333             1.344 1.347 1.324 1.316 1.342 1.320 1.316
CCSD(T)         1.353 1.353   1.345     1.340 1.363 1.369 1.344 1.338 1.370 1.346 1.339
CCSD(T)=FULL         1.349             1.362 1.366 1.340 1.331 1.359 1.335 1.331

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 1.332 1.304 1.308 1.293 1.340 1.304
density functional B1B95 1.362 1.335        
B3LYP 1.365 1.338 1.345 1.327 1.371 1.331
Moller Plesset perturbation MP2 1.411 1.370 1.389 1.358 1.419 1.365
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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