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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 947

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     877         883      
density functional SVWN 956   981 971       971      
BLYP     980                
B3LYP               967      
B3LYPultrafine                     987
M06-2X   959 959                
PBE1PBE     958                
HSEh1PBE     795                
TPSSh     961 957     973     963  
wB97X-D   944 976 973   977   975 973 980 979
B97D3 958   981     979         977
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     957   951     968      
MP3                      
MP3=FULL     956 965              
B2PLYP                   972  
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
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.