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Calculated Ionization Energy for Br2 (Bromine diatomic)

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 PM3  
PM6  
composite G3B3 10.708
G4 10.684

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 15.934 10.627 9.993 10.973 10.209 10.209 10.270 10.282   10.065   10.233 10.099 10.305 10.105 10.277 10.100
density functional LSDA 8.698 -3.666 10.649 11.262 10.882 10.882 10.983     10.833       10.970 10.950 11.025  
BLYP   10.040 9.819 10.412 10.075 10.075   10.249   10.028         10.176    
B1B95 8.492   10.172 10.869 10.181 10.392 10.475 10.484 10.484 10.328       10.481 10.272 10.382  
B3LYP 8.402 10.531 10.227 10.891 10.469 10.469 10.581 10.610   10.405   10.582 10.511 10.556 10.520 10.616 10.518
B3LYPultrafine                                 10.518
B3PW91   10.666 10.321 10.991 10.526 10.526 10.601 10.621   10.453       10.624 10.521    
mPW1PW91 17.279 10.706 10.335 11.028 10.537 10.537 10.614 10.631   10.459       10.635 10.528    
M06-2X     10.428   10.795                        
PBEPBE   10.273 10.001 10.614     10.338     10.172     10.271 10.318 10.278    
PBE1PBE         10.502                        
HSEh1PBE   10.638     10.481   10.561               10.482    
TPSSh         10.420   10.495     10.349         10.433    
wB97X-D     10.379   10.572   10.645   10.630     10.608   10.645 10.520   10.515
B97D3   10.247     10.216   10.324   10.358   10.288       10.280   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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   10.005 10.127 10.385 10.380 10.380 10.461 10.367   10.429   10.419 10.542 10.412   10.540  
MP2=FULL   10.002 10.122 10.373 10.382 10.382 10.463 10.392   10.440       10.408 10.526    
MP3         10.404                        
MP3=FULL         10.401   10.479                    
MP4   10.064     10.341                   10.517    
B2PLYP         10.411                   10.480    
Configuration interaction CID   10.209 10.150 10.596 10.398     10.402                  
CISD   10.188 10.132 10.576 10.379     10.383                  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.150 10.150 10.542 10.409 10.409 10.487 10.399   10.460       10.444 10.561    
QCISD(T)         10.349                        
Coupled Cluster CCD   10.176 10.179 10.567 10.439 10.439 10.516 10.430   10.496       10.476      
CCSD         10.415                        
CCSD(T)                           10.379 10.524 10.523 10.582
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         10.826   10.826   10.993 10.870
density functional B3LYP         10.905   10.905   10.999 10.965
Moller Plesset perturbation MP2         10.323   10.323   10.363 10.355
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.