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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
N-methylmethanimine CH2NCH3 C2H6N+ aziridine, protonated

Bonding changes

Bond type C-N changed by +1
Bond type H-C changed by -1
Bond type C=N lost 1
Bond type N-C gained 2
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 809

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF         864                          
density functional LSDA                                    
BLYP                                    
B1B95                                    
B3LYP         851                 850        
B3LYPultrafine                                    
B3PW91                                    
mPW1PW91                                    
M06-2X     878                              
PBEPBE                                    
PBE1PBE                                    
TPSSh         868                          
wB97X-D                                 874  
B97D3                       859         860  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2         855                 859        
MP2=FULL                                    
MP3                                    
MP3=FULL                                    
MP4                                    
B2PLYP                                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD                                    
QCISD(T)                                    
Coupled Cluster CCD                                    
CCSD                                    
CCSD(T)                                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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.