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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Arsenic atomic As AsH+ Arsenic monohydride cation

Bonding changes

Bond type H-As gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 629
G4 629

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     579         588      
density functional SVWN                      
BLYP     670                
B3LYP               663      
M06-2X   629 629                
PBE1PBE     631                
HSEh1PBE 626   636             644  
TPSSh     645 649     657     653  
wB97X-D   667 666 671   675   675 671 679 679
B97D3 655   659     668         665
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     586   587     610      
MP3       655              
MP4                     635
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

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           525
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.