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Calculated Proton Affinity

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Name Species   Species Name
methylperoxy anion CH3OO- H2OH2CO water formaldehyde dimer

Bonding changes

Bond type H-C changed by -1
Bond type C-O lost 1
Bond type O-O lost 1
Bond type H-O gained 2
Bond type C=O gained 1
Bond type H.O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1768
G3B3  
G3MP2  
G4 1764

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
hartree fock HF 2041 1807     1859           1859       1855
density functional LSDA   1777 1777 1731 1763 1786 1707 1735 1768 1793   1776 1750    
SVWN   1777     1763   1707       1737        
BLYP         1813                    
B1B95 2083 1807 1807 1775 1813 1847   1804 1835 1855   1841 1810 1769  
B3LYP   1812     1821   1773     1855 1800       1781
B3LYPultrafine         1821                   1781
M06-2X     1816   1816                    
PBEPBE   1799     1802   1746                
PBE1PBE         1814                    
HSEh1PBE   1802     1814   1774           1813    
TPSSh         1804   1761     1837     1801    
wB97X-D     1819   1831   1789   1845   1815 1789 1832   1798
B97D3   1824     1833       1841           1787
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
Moller Plesset perturbation MP2   1869     1854   1814 1842     1847       1806
MP3             1769                
MP3=FULL         1850                    
B2PLYP         1832               1829    
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
Quadratic configuration interaction QCISD                       1890      
Coupled Cluster CCD                       1894      
CCSD(T)         1842                    
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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       1832 1776  
density functional B3LYP       1776    
Moller Plesset perturbation MP2       1810 1799  
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.