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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1466           1435 1439      
density functional BLYP     1497                    
B3LYP                 1443 1446      
B3LYPultrafine                         1423
M06-2X   1495                      
PBEPBE                   1447      
PBE1PBE     1481                    
TPSSh     1490 1436     1505         1452  
wB97X-D   1505 1484 1429   1449     1445   1429 1447 1429
B97D3 1511   1504 1438   1463   1437       1459 1437
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     1465   1422       1455 1449      
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) 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.