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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Selenium atom Se HSe+ selenium monohydride cation

Bonding changes

Bond type H-Se gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 541
G4 542

Proton Affinities in kJ/mol
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         453             461 463        
density functional LSDA 662     487 515     506                  
BLYP         539                        
B3LYP                       527 530        
B3LYPultrafine   671       700 689 678           686 686   530
M06-2X     515   500                        
PBEPBE                         526        
PBEPBEultrafine   678         24797                   690
PBE1PBE         508                        
HSEh1PBE   478     688   690               673    
TPSSh         521   523     535         526    
wB97X-D     536   531   534   538     538   534 542   543
B97D3   515     533   534   534   535       534   534
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         483     477       507 512        
MP2=FULL                               505  
MP3                                  
MP3=FULL         496   514                    
MP4                             693   692
B2PLYP         512                   523    
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

Proton Affinities in kJ/mol
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                   398
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.