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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Chlorine atom Cl HCl+ hydrogen chloride cation

Bonding changes

Bond type H-Cl gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 498

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 cc-pV(T+d)Z
hartree fock HF     471         495        
density functional SVWN 427     484       488        
BLYP     496                  
B3LYP               503        
B3LYPultrafine                     510  
M06-2X   476 476                  
PBE1PBE     488                  
HSEh1PBE 433   488 500           514    
TPSSh     495 507     518     519    
wB97X-D   479 491 503   508   508 448 517 517  
B97D3 458   508     521         528  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2     482   483     517        
MP2=FULL                       516
MP3                        
MP3=FULL     489 520                
MP4                   517    
B2PLYP     485             509    
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 cc-pV(T+d)Z
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.