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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Arsenic anion As- AsH Arsenic monohydride

Bonding changes

Bond type H-As gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1397

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     1374                
density functional BLYP     1455                
B3LYP             1458       1381
M06-2X   1413                  
TPSSh     1433 1378     1445     1403  
wB97X-D   1453 1446 1391   1424   1438 1391 1420 1396
B97D3 1457   1450     1425         1387
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     1399   1368            
MP3                      
MP3=FULL     1412 1372              
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.