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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylmethylene CH3CH C2H5+ Ethyl cation

Bonding changes

Bond type H-C changed by +2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3MP2  
G4 829

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     877           883 887      
density functional BLYP     980                    
B3LYP                 967 970      
B3LYPultrafine                         869
M06-2X   929 959                    
PBEPBE                   966      
PBE1PBE     958                    
HSEh1PBE                          
TPSSh     961 957     973         963  
wB97X-D   944 976 973   977     975   973 980 979
B97D3     981 975   979   978       980 977
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     957   951       968 971      
MP3                          
MP3=FULL     956 965                  
B2PLYP                       972  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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.