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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylidyne anion CH- CH2 Methylene

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  
G3MP2 1667
G4 1672

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         1737           1668         1682
density functional LSDA 2436 1894 1894 1874 1869 1872 1694 1796 1801 1862   1823 1766 1684   1766
SVWN   1718     1700   1574       1603          
BLYP         1721                     1646
B1B95                               1656
B3LYP                     1634         1654
B3LYPultrafine                             1720  
B3PW91                               1662
mPW1PW91                               1663
M06-2X     1727   1727                      
PBEPBE                               1650
PBE1PBE         1724                      
HSEh1PBE   1737     1724   1618           1660      
TPSSh         1729   1625     1726     1666      
wB97X-D     1738   1724   1620   1681   1643 1620 1662   1619  
B97D3   1741     1728       1683           1615  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1734     1682     1660         1665
MP2=FULL                           1738   1607
MP3             1738                  
MP3=FULL         1735   1640                  
MP4                         1662      
B2PLYP         1726               1658      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                               1665
QCISD(T)                               1662
Coupled Cluster CCD                               1665
CCSD(T)                               1662
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ 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.