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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylene anion CH2- CH3 Methyl radical

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1674

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 cc-pV(T+d)Z
hartree fock HF     1829           1761 1757       1772
density functional BLYP     1817                     1740
B1B95                           1751
B3LYP                 1734 1731       1750
B3LYPultrafine                         1702  
B3PW91                           1755
mPW1PW91                           1755
M06-2X   1844 1816                      
PBEPBE                   1721       1740
PBE1PBE     1821                      
HSEh1PBE 1846   1821                 1752    
TPSSh     1822 1722     1815         1757    
wB97X-D   1850 1824 1720   1775     1742   1720 1756 1714  
B97D3 1848   1825 1714   1774   1708       1754 1706  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2     1833   1777       1753 1737       1756
MP3       1807                    
MP3=FULL     1835 1740                    
MP4                       1755    
B2PLYP     1826                 1752    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD                           1760
QCISD(T)                           1756
Coupled Cluster CCD                           1761
CCSD(T)                           1756
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 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.