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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Zinc atom Zn ZnH+ Zinc, protonated

Bonding changes

Bond type H-Zn gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 650
G2MP2 666
G2 642

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         695                     682
density functional BLYP                                
B1B95                                
B3LYP         688                      
B3LYPultrafine                                
B3PW91                                
mPW1PW91                                
M06-2X                                
PBEPBE                     635          
PBEPBEultrafine                                
PBE1PBE                                
HSEh1PBE                                
TPSSh         730                      
wB97X-D                             648  
B97D3                       663     659  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         671                      
MP2=FULL                                
MP3                                
MP3=FULL                                
MP4                                
B2PLYP                                
B2PLYP=FULL                                
Configuration interaction CID                                
CISD                                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD                                
QCISD(T)                                
Coupled Cluster CCD                                
CCSD                                
CCSD(T)                                
CCSD(T)=FULL                                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                  
density functional B3LYP                  
PBEPBE                  
Moller Plesset perturbation MP2                  
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.