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Geometry Comparison

As4 (Arsenic tetramer)


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

Experimental bond length is 2.435  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 2.392
PM6 2.512
composite G2 2.399
G3 2.422
G3B3 2.463
G4 2.458
CBS-Q 2.401

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.363 2.584 2.410 2.541 2.400 2.400 2.404 2.424 2.424 2.361 2.416 2.422 2.424 2.418 2.416 2.428 2.418 2.416 2.428 2.418
density functional LSDA 2.363 2.406 2.406 2.530 2.404 2.404 2.409 2.425 2.425 2.358   2.424 2.431 2.417   2.431 2.417      
BLYP 2.403 2.620 2.468 2.598 2.466 2.472 2.477 2.498 2.498 2.415 2.488 2.497 2.502 2.490   2.503 2.490   2.503 2.490
B1B95 2.370 2.407 2.407 2.533 2.398 2.398 2.402 2.423 2.423 2.356 2.415 2.423 2.424 2.417   2.426 2.418   2.426 2.418
B3LYP 2.390 2.597 2.440 2.569 2.439 2.439 2.444 2.463 2.463 2.389 2.454 2.462 2.467 2.455 2.454 2.468 2.456 2.453 2.468 2.456
B3LYPultrafine   2.596     2.439 2.439 2.444 2.463   2.389 2.454 2.462 2.467 2.455   2.468 2.456   2.468 2.456
B3PW91 2.382 2.585 2.425 2.551 2.418 2.418 2.422 2.441 2.441 2.372 2.432 2.441 2.444 2.434   2.446 2.435   2.446 2.435
mPW1PW91 2.378 2.580 2.419 2.544 2.411 2.411 2.415 2.434 2.434 2.367 2.426 2.434 2.437 2.428   2.439 2.428   2.439 2.428
M06-2X 2.365 2.587 2.424 2.540 2.402 2.402 2.406 2.429 2.429 2.365 2.422 2.435 2.428 2.429   2.432 2.429   2.432 2.430
PBEPBE 2.387 2.602 2.443 2.572 2.438 2.438 2.443 2.464 2.464 2.388 2.454 2.464 2.466 2.457   2.468 2.457   2.468 2.457
PBEPBEultrafine   2.601     2.438 2.438 2.443 2.464   2.389 2.454 2.463 2.466 2.457   2.468 2.457   2.468 2.457
PBE1PBE 2.376 2.418 2.418 2.545 2.409 2.409 2.413 2.433 2.433 2.366 2.424 2.432 2.435 2.426   2.437 2.427   2.437 2.427
HSEh1PBE 2.376 2.582 2.420 2.549 2.413 2.413 2.417 2.437 2.437 2.368 2.428 2.436 2.439 2.430   2.441 2.431   2.441 2.431
TPSSh 2.382 2.590 2.424 2.551 2.415 2.414 2.419 2.440 2.440 2.369 2.430 2.439 2.441 2.432 2.431 2.443 2.433 2.431 2.444 2.433
wB97X-D 2.372 2.568 2.419 2.533 2.408 2.408 2.413 2.429 2.429 2.366 2.420 2.431 2.433 2.424 2.423 2.435 2.425 2.423 2.435 2.425
B97D3 2.404 2.609 2.444 2.579 2.444 2.444 2.449 2.472 2.472 2.391 2.461 2.470 2.474 2.462 2.459 2.476 2.462 2.459 2.476 2.462
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.424 2.665 2.441 2.629 2.446 2.447 2.452 2.468 2.472 2.387 2.452 2.449 2.458 2.431 2.412 2.472 2.431 2.408 2.472 2.431
MP2=FULL 2.424 2.665 2.438 2.629 2.433 2.433 2.438 2.460 2.460 2.360 2.429 2.448 2.454 2.417 2.408 2.469 2.407 2.399 2.469 2.409
MP3         2.447   2.446       dnf 2.454 2.462 2.432         2.470 2.432
MP3=FULL   2.651 2.441 2.613 2.435 2.435 2.440 2.464 2.464 2.365 2.433 2.454 2.459 2.422   2.468 2.414      
MP4   2.662     2.458       2.484   2.462 2.466 2.473 2.443   2.485 2.444   2.485 2.444
MP4=FULL   2.662     2.444       2.474   2.442   2.469 2.429   2.482 2.420   2.482 2.423
B2PLYP 2.403 2.622 2.440 2.591 2.441 2.441 2.446 2.466 2.466 2.388 2.453 2.458 2.463 2.448   2.469 2.448   2.469 2.448
B2PLYP=FULL 2.403 2.622 2.439 2.590 2.436 2.436 2.441 2.462 2.462 2.380 2.446 2.457 2.462 2.444   2.469 2.441   2.469 2.442
B2PLYP=FULLultrafine 2.403 2.621 2.439 2.590 2.436 2.436 2.441 2.462 2.462 2.380 2.446 2.457 2.462 2.444   2.469 2.441   2.469 2.442
Configuration interaction CID   2.622 2.421 2.583 2.422     2.443     2.422   2.436 2.406         2.441 2.405
CISD   2.623 2.422 2.584 2.423     2.444     2.423   2.437 2.406         2.441 2.405
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.656 2.442 2.618 2.445 2.445 2.450 2.469 2.469 2.384 2.445 2.452 2.460 2.429   2.468 2.428   2.467 2.428
QCISD(T)         2.458     2.482     2.458 2.466 2.473 2.442   2.482 2.442   2.482 2.442
QCISD(T)=FULL         2.444   2.449       2.441   2.469 2.429   2.480 2.420      
Coupled Cluster CCD   2.652 2.440 2.614 2.443 2.443 2.447 2.465 2.465 2.381 2.442 2.448 2.457 2.426   2.465 2.425   2.465 2.425
CCSD         2.445 2.445 2.449 2.468 2.468 2.383 2.444 2.451 2.459 2.429 2.410 2.467 2.428 2.406 2.467 2.428
CCSD=FULL         2.433         2.362 2.428 2.450 2.456 2.417   2.465 2.407      
CCSD(T)         2.457 2.457 2.461 2.482 2.482 2.393 2.458 2.465 2.472 2.442 2.423 2.482 2.441 2.418 2.482 2.441
CCSD(T)=FULL         2.444           dnf 2.464 2.469 2.429 dnf 2.480 2.420 dnf    
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 daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.514   2.514   2.579 2.518 2.411   2.416
ROHF             2.411    
density functional LSDA             2.417    
BLYP             2.489   2.487
B1B95             2.416   2.415
B3LYP 2.565   2.565   2.623 2.562 2.454   2.453
B3LYPultrafine             2.454   2.453
B3PW91             2.433   2.432
mPW1PW91             2.426   2.426
M06-2X             2.428   2.429
PBEPBE             2.456   2.454
PBEPBEultrafine             2.456   2.454
PBE1PBE             2.425   2.424
HSEh1PBE             2.428   2.428
TPSSh             2.431   2.430
wB97X-D 2.530   2.530   2.584 2.525 2.423   2.423
B97D3             2.463   2.458
Moller Plesset perturbation MP2 2.625   2.625   2.684 2.620 2.423   2.421
MP2=FULL             2.416   2.411
MP3             2.425   2.425
MP3=FULL             2.420   2.419
MP4             2.435   2.435
MP4=FULL             2.428   2.425
B2PLYP             2.444   2.443
B2PLYP=FULL             2.442   2.440
B2PLYP=FULLultrafine             2.442   2.440
Configuration interaction CID             2.399   2.399
CISD             2.399   2.399
Quadratic configuration interaction QCISD             2.421   2.422
QCISD(T)             2.434   2.435
QCISD(T)=FULL             2.428   2.426
Coupled Cluster CCD             2.418   2.419
CCSD             2.421   2.422
CCSD=FULL             2.415   2.413
CCSD(T)             2.434   2.434
CCSD(T)=FULL             2.427   2.425
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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