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Calculated Ionization Energy for Br2 (Bromine diatomic)

20 09 09 14 00
Experimental Ionization Energy is 10.517 ± 0.003 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 10.668
G3 10.707
G3B3 10.708
G3MP2 10.714
G4 10.684
CBS-Q 11.159

Ionization Energies in eV
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 8.387 10.627 9.993 10.973 10.209 10.209 10.270 10.282 10.282 10.065 10.111 10.233 10.305 10.105 10.083 10.277 10.100 10.084 10.271 10.099
density functional LSDA 8.698 -3.666 10.649 11.263 10.882 10.882 10.982 11.025 11.025 10.834     10.970 10.949   11.025        
BLYP 7.878 10.040 9.818 10.411 10.073 10.073 10.217 10.246 10.248 10.027 10.191 10.228 10.160 10.176   10.259 10.179   10.256 10.178
B1B95 7.752 -2.702 10.325 11.118 10.422 10.633   10.654 10.654 10.550 10.424 10.480 10.632 10.414   10.532 10.414     10.414
B3LYP 8.402 10.531 10.227 10.891 10.468 10.468 10.580 10.608 10.610 10.404 10.530 10.581 10.556 10.519 10.506 10.615 10.518 10.506 10.612 10.517
B3LYPultrafine   10.531     10.469 10.469 10.580 10.610   10.405 10.530 10.582 10.556 10.519   10.615 10.518   10.612 10.517
B3PW91 8.533 10.666 10.321 10.991 10.526 10.526 10.600 10.619 10.621 10.453 10.528 10.590 10.624 10.521   10.635 10.516   10.628 10.515
mPW1PW91 17.278 10.706 10.335 11.027 10.536 10.536 10.614 10.629 10.631 10.459 10.536 10.602 10.635 10.528   10.646 10.526   10.640 10.525
M06-2X 8.735 10.871 10.417 11.355 10.794 10.794 10.871 10.882 10.882 10.705 10.779 10.789 10.897 10.734   10.893 10.733   10.887 10.732
PBEPBE 8.101 10.272 10.000 10.613 10.227 10.227 10.337 10.358 10.361 10.171 10.292 10.336 10.318 10.277   10.373 10.280   10.368 10.279
PBEPBEultrafine   10.273     10.228 10.228 10.338 10.361   10.172 10.292 10.336 10.318 10.277   10.373 10.280   10.368 10.279
PBE1PBE 8.518 10.291 10.291 10.995 10.501 10.502 10.581 10.600 10.600 10.425 10.504 10.569 10.596 10.495   10.609 10.493   10.604 10.492
HSEh1PBE 8.507 10.639 10.271 10.963 10.481 10.481 10.561 10.584 10.584 10.406 10.489 10.556 10.576 10.482   10.593 10.479   10.587 10.478
TPSSh 8.367 10.580 10.239 10.870 10.419 10.420 10.495 10.525 10.525 10.350 10.438 10.498 10.520 10.432 10.417 10.530 10.431 10.420 10.523 10.431
wB97X-D 8.634 10.812 10.379 11.113 10.572 10.572 10.645 10.630 10.630 10.490 10.522 10.608 10.666 10.520 10.508 10.672 10.515 10.509 10.665 10.514
B97D3 8.236 10.247 9.991 10.593 10.215 10.215 10.323 10.357 10.357 10.154 10.288 10.339 10.315 10.280 10.269 10.373 10.279 10.272 10.368 10.279
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 7.781 10.005 10.127 10.385 10.380 10.380 10.461 10.367 10.367 10.429 10.524 10.419 10.412 10.545 10.659 10.540 10.599 10.685 10.540 10.601
MP2=FULL 7.779 10.002 10.122 10.373 10.382 10.382 10.463 10.392 10.392 10.440 10.558 10.398 10.408 10.526 10.634 10.537 10.573 10.659 10.536 10.573
MP3         10.404   10.404       10.560 10.432 10.439 10.569         10.566 10.619
MP3=FULL   10.081 10.139 10.464 10.401 10.401 10.479 10.395 10.395 10.469 10.567 10.411 10.434 10.547   10.561 10.589   10.560 10.587
MP4   10.064     10.341       10.319   10.517 10.351 10.361 10.517   10.510 10.578   10.510 10.580
MP4=FULL   10.060     10.335       10.323   10.528   10.356 10.498   10.506 10.554   10.506 10.554
B2PLYP 8.203 10.337 10.165 10.705 10.410 10.411 10.509 10.490 10.490 10.379 10.485 10.486 10.475 10.480   10.555 10.500   10.553 10.499
B2PLYP=FULL 8.202 10.336 10.163 10.701 10.411 10.411 10.509 10.497 10.497 10.382 10.494 10.480 10.474 10.475   10.554 10.492   10.552 10.491
B2PLYP=FULLultrafine 8.202 10.336 10.163 10.701 10.411 10.411 10.510 10.497 10.497 10.382 10.494 10.480 10.474 10.475   10.554 10.492   10.552 10.491
Configuration interaction CID   10.209 10.150 10.596 10.398     10.402     10.488   10.447 10.493         10.527 10.523
CISD   10.188 10.132 10.576 10.379     10.383     10.467   10.428 10.474         10.509 10.505
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   10.150 10.150 10.542 10.409 10.409 10.487 10.399 10.399 10.460 10.551 10.433 10.444 10.561   10.564 10.606   10.563 10.607
QCISD(T)         10.349     10.333     10.518 10.367 10.375 10.520   10.519 10.579   10.519 10.580
QCISD(T)=FULL         10.344   10.426       10.528   10.370 10.501 10.626 10.515 10.552 10.651 10.515 10.552
Coupled Cluster CCD   10.176 10.179 10.567 10.439 10.439 10.516 10.430 10.430 10.496 10.590 10.467 10.476 10.601   10.595 10.646   10.594 10.647
CCSD         10.415 10.415 10.493 10.405 10.405 10.465 10.557 10.439 10.450 10.567 10.681 10.569 10.610 10.703 10.568 10.611
CCSD=FULL         10.410         10.466 10.569 10.421 10.446 10.546 10.657 10.565 10.583 10.678 10.564 10.582
CCSD(T)         10.352 10.352 10.434 10.337 10.337 10.431 10.522 10.371 10.379 10.524 10.653 10.523 10.582 10.679 10.523 10.584
CCSD(T)=FULL         10.347           10.532 10.352 10.374 10.504 10.630 10.519 10.555 10.654 10.518 10.555
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

Ionization Energies in eV
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 10.826   10.826   10.993 10.870 10.099   10.099
ROHF             10.290    
density functional BLYP             10.118   10.167
B1B95             10.371   10.409
B3LYP 10.905   10.905   10.999 10.965 10.473   10.511
B3LYPultrafine             10.473   10.511
B3PW91             10.481   10.516
mPW1PW91             10.487   10.524
M06-2X             10.687   10.717
PBEPBE             10.221   10.271
PBEPBEultrafine             10.221   10.271
PBE1PBE             10.452   10.490
HSEh1PBE             10.441   10.477
TPSSh             10.388   10.426
wB97X-D 11.039   11.039   11.226 11.089 10.485   10.523
B97D3             10.226   10.273
Moller Plesset perturbation MP2 10.323   10.323   10.363 10.355 10.531   10.542
MP2=FULL             10.518   10.517
MP3             10.561   10.564
MP3=FULL             10.544   10.537
MP4             10.507   10.513
MP4=FULL             10.494   10.491
B2PLYP             10.447   10.475
B2PLYP=FULL             10.443   10.467
B2PLYP=FULLultrafine             10.443   10.467
Configuration interaction CID             10.486   10.478
CISD             10.468   10.462
Quadratic configuration interaction QCISD             10.555   10.553
QCISD(T)             10.513   10.515
QCISD(T)=FULL             10.499   10.493
Coupled Cluster CCD                 10.594
CCSD             10.560   10.558
CCSD=FULL             10.545   10.536
CCSD(T)             10.517   10.519
CCSD(T)=FULL             10.503   10.496
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.