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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Bromine atom Br HBr+ hydrogen bromide cation

Bonding changes

Bond type H-Br gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 525
G4 525

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 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-pVTZ
hartree fock HF     64           535 539      
density functional BLYP     559                    
B3LYP                 548 552      
M06-2X   551 533                    
PBEPBE                   560      
TPSSh     556 557     571         561  
wB97X-D   561 549 551   553     553   551 558 559
B97D3 546   570 569   566   569       570 571
3-21G 3-21G* 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-pVTZ
Moller Plesset perturbation MP2     527   526       553 552      
MP3                          
MP3=FULL     534 551                  
MP4                       575  
B2PLYP                       550  
3-21G 3-21G* 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-pVTZ
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.