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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Selenium atom anion Se- HSe Selenium monohydride

Bonding changes

Bond type HSe gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 1414
G4 1414

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1466         1435      
density functional SVWN               1415      
BLYP     1497                
B3LYP               1443      
B3LYPultrafine                     1423
M06-2X   1467                  
PBE1PBE     1481                
TPSSh     1490 1436     1505     1452  
wB97X-D   1505 1484 1429   1449   1445 1429 1447 1429
B97D3 1511   1504     1463         1437
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1465   1422     1455      
MP3       1502              
MP3=FULL     1474 1437              
B2PLYP                   1446  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.