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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF         453           461        
density functional LSDA 662     487 515     506              
SVWN   493         512       511        
BLYP         539                    
B3LYP                     527        
B3LYPultrafine   671       700 689 678       686 686   530
M06-2X     500   500                    
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
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         483     477     507        
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
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.