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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Selenium monohydride HSe H2Se+ Hydrogen selenide cation

Bonding changes

Bond type HSe lost 1
Bond type H-Se gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 672
G4 675

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     693           696 695      
density functional BLYP     714                    
B3LYP                 699 699      
B3LYPultrafine                         698
M06-2X   699 690                    
PBEPBE                   703      
PBE1PBE     705                    
HSEh1PBE 669   705 704               699  
TPSSh     714 714     720         708  
wB97X-D   711 709 708   705     705   708 705 705
B97D3 698   726 723   717   715       716 716
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     690   680       705 698      
MP3                          
MP3=FULL     696 710                  
B2PLYP     700                 697  
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.