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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 1638

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 2352 1815 1815 1790 1807 1810 1635 1739 1743 1808   1766 1712 1632   1712
SVWN   1640     1639   1515       1544          
BLYP         1721                     1646
B1B95                               1602
B3LYP                     1634         1654
B3LYPultrafine                             1674  
B3PW91                               1662
mPW1PW91                               1663
M06-2X     1664   1664                      
PBEPBE                               1585
PBE1PBE         1643                      
HSEh1PBE   1641     1644               1587      
TPSSh         1648   1546     1651     1592      
wB97X-D     1660   1666   1564   1629   1588 1564 1612   1570  
B97D3   1669     1670       1632           1567  
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             1667                  
MP3=FULL         1660   1573                  
MP4                         1662      
B2PLYP         1664               1608      
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.