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

Geometry Comparison

F2 (Fluorine diatomic)


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

Experimental bond length is 1.412  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.351
PM6 1.428
composite G2 1.345
G3 1.345
G3B3 1.404
G4 1.381
CBS-Q 1.342

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.315 1.403 1.403 1.413 1.345 1.345 1.347 1.331 1.331 1.328 1.325 1.325 1.333 1.347 1.329 1.328 1.338 1.328 1.327     1.332
density functional LSDA 1.369 1.443 1.443 1.456 1.388 1.388 1.396 1.396 1.396 1.373 1.381 1.381 1.391 1.394 1.384 1.383 1.388 1.383 1.382      
SVWN 1.369 1.443 1.443 1.456 1.388 1.388 1.396 1.396 1.396 1.373 1.381 1.381 1.391 1.394 1.384 1.383 1.388 1.383 1.382      
BLYP 1.399 1.475 1.475 1.497 1.435 1.435 1.446 1.446 1.446 1.420 1.432 1.432 1.441 1.443 1.433 1.433 1.439 1.433 1.432      
B1B95 1.366 1.443 1.443 1.457 1.386 1.390 1.396 1.393 1.393 1.375 1.375 1.375 1.384 1.397 1.378 1.377 1.385 1.378 1.376      
B3LYP 1.374 1.451 1.451 1.468 1.403 1.403 1.411 1.408   1.388 1.395 1.395 1.404 1.410 1.397 1.397 1.403 1.397 1.396     1.398
B3LYPultrafine 1.374 1.451 1.451 1.467 1.403 1.403 1.411 1.407 1.407 1.388 1.394 1.394 1.403 1.410 1.398 1.397 1.403 1.397 1.396      
B3PW91   1.446 1.446 1.461 1.393 1.393 1.399 1.396   1.379 1.383 1.383 1.391 1.400 1.385 1.385 1.392 1.385 1.384      
mPW1PW91   1.440   1.455 1.387 1.387 1.392 1.387 1.388 1.372 1.375 1.375 1.384 1.393 1.378 1.377 1.385 1.378 1.376      
M06-2X 1.349 1.428 1.428 1.436 1.374 1.374 1.378 1.371 1.371 1.359 1.362 1.362 1.369 1.377 1.366 1.364 1.370 1.365 1.363      
PBEPBE   1.465     1.418 1.418 1.428 1.428 1.428 1.403 1.412 1.412 1.422 1.428 1.414 1.414   1.414 1.413     1.415
PBEPBEultrafine 1.387 1.466 1.466 1.484 1.417 1.417 1.427 1.427 1.427 1.403 1.412 1.412 1.421 1.427 1.413 1.413 1.420 1.413 1.413      
PBE1PBE 1.361 1.439 1.439 1.454 1.385 1.385 1.391 1.386 1.386 1.370 1.374 1.374 1.383 1.392 1.377 1.376 1.384 1.376 1.375      
HSEh1PBE 1.362 1.441 1.441 1.456 1.388 1.388 1.394 1.389 1.389 1.372 1.376 1.376 1.385 1.395 1.379 1.378 1.386 1.379 1.378      
TPSSh         1.398   1.402               1.391              
Moller Plesset perturbation MP2   1.463 1.463 1.503 1.421 1.421 1.434 1.412 1.412   1.397 1.397 1.412 1.424 1.398 1.397 1.427 1.401 1.397 1.424 1.397 1.418
MP2=FULL 1.348 1.463 1.463 1.503 1.421 1.421 1.433 1.411   1.394 1.396 1.396 1.411 1.424 1.396 1.395 1.427 1.398 1.395 1.424 1.396  
MP3 1.371 1.467 1.467 1.497 1.415 1.415 1.421 1.399 1.399 1.387 1.383 1.383 1.398 1.417 1.386 1.383 1.414 1.387 1.383      
MP3=FULL         1.401   1.405                              
MP4 1.384 1.489 1.489 1.535 1.438 1.438 1.453 1.439 1.440 1.412 1.419 1.419 1.434 1.451 1.417 1.417 1.449 1.422 1.418      
MP4=FULL                         1.433                  
B2PLYP         1.411                                  
Configuration interaction CID 1.386 1.459 1.459 1.486 1.400 1.400 1.405 1.380 1.380 1.369 1.362 1.362 1.381 1.399 1.367 1.362 1.393 1.367 1.361      
CISD 1.388   1.465 1.496 1.405   1.411 1.387 1.387 1.373 1.367 1.367 1.386 1.406 1.371 1.366 1.399 1.371 1.365      
Quadratic configuration interaction QCISD 1.388 1.483 1.483 1.523 1.426   1.435 1.416 1.416 1.396 1.394 1.394 1.412 1.433 1.396 1.392 1.427 1.397 1.392      
QCISD(T) 1.388 1.497 1.497 1.544 1.443 1.443 1.455 1.441 1.442 1.414 1.415 1.415 1.433 1.457 1.416 1.413 1.450 1.418 1.413      
QCISD(TQ)   1.498 1.498 1.551 1.448 1.448 1.460 1.446 1.446 1.418 1.418 1.418 1.436 1.463 1.418 1.415 1.456 1.421 1.415      
Coupled Cluster CCD 1.386 1.474 1.474 1.507 1.416 1.416 1.423 1.402 1.402 1.387 1.383 1.383 1.400 1.420 1.386 1.382 1.414 1.387 1.382      
CCSD 1.388 1.483 1.483 1.523 1.426 1.426 1.434 1.414 1.414 1.395 1.392 1.392 1.410 1.432 1.395 1.391 1.426 1.396 1.390      
CCSD=FULL 1.388 1.483 1.483 1.523 1.425 1.425 1.434 1.414 1.414 1.395 1.390 1.390 1.409 1.432 1.392 1.389 1.425 1.392 1.387      
CCSD(T) 1.388 1.497 1.497 1.547 1.443 1.443 1.455 1.442 1.442 1.414 1.415 1.415 1.433 1.458 1.416 1.413 1.450 1.418 1.413 1.458 1.415  
CCSD(T)=FULL 1.388 1.497 1.497 1.547 1.443 1.443 1.455 1.442 1.442 1.414 1.414 1.414 1.432 1.458 1.414 1.411 1.450 1.414 1.410 1.457 1.413  

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 1.386 1.343 1.387 1.342 1.399 1.399
density functional LSDA 1.446 1.398 1.448 1.398 1.449 1.449
SVWN 1.446 1.398 1.448 1.398 1.449 1.449
BLYP 1.483 1.440 1.485 1.439 1.492 1.493
B1B95 1.436 1.390 1.434 1.385 1.444 1.445
B3LYP 1.451 1.407 1.453 1.407 1.460 1.461
B3LYPultrafine 1.451 1.407 1.452 1.406 1.460 1.460
B3PW91 1.441 1.395 1.442 1.394 1.452 1.452
mPW1PW91 1.434 1.387 1.435 1.387 1.445 1.445
M06-2X 1.410 1.369 1.412 1.369 1.427 1.427
PBEPBE 1.467 1.420 1.469 1.420 1.479 1.479
PBEPBEultrafine 1.467 1.420 1.468 1.419 1.478 1.478
PBE1PBE 1.432 1.386 1.433 1.385 1.444 1.445
HSEh1PBE 1.435 1.388 1.436 1.388 1.447 1.447
Moller Plesset perturbation MP2 1.496 1.426 1.496 1.425 1.507 1.507
MP2=FULL 1.496 1.426 1.496 1.425 1.507 1.507
MP3 1.491 1.419 1.485 1.416 1.497 1.496
MP4 1.525 1.440 1.524 1.441 1.537 1.538
Configuration interaction CID 1.479 1.402 1.472 1.399 1.485 1.484
CISD 1.491 1.407 1.483 1.404 1.496 1.496
Quadratic configuration interaction QCISD 1.515 1.428 1.510 1.426 1.524 1.524
QCISD(T) 1.532 1.443 1.529 1.442 1.545 1.544
QCISD(TQ) 1.541 1.450 1.537 1.448 1.556 1.555
Coupled Cluster CCD 1.497 1.419 1.491 1.416 1.505 1.505
CCSD 1.515 1.428 1.510 1.426 1.525 1.524
CCSD=FULL 1.515 1.428 1.510 1.426 1.525 1.524
CCSD(T) 1.535 1.444 1.532 1.443 1.548 1.548
CCSD(T)=FULL 1.535 1.444 1.532 1.443 1.548 1.548
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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