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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylperoxy anion CH3OO- CH2(OH)2 methanediol

Bonding changes

Bond type H-C changed by -1
Bond type C-O changed by +1
Bond type O-O lost 1
Bond type H-O gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1770
G3 1773
G3B3 1778
G4 1773
CBS-Q 1769

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 2190 1858 1858 1818 1881 1909 1863 1868 1901 1916 1871 1903 1890 1862 1867
density functional LSDA 2198 1852 1852 1795 1837 1859 1774 1802 1832 1865   1847 1816 1772 1776
SVWN   1852     1837   1774                
BLYP 2160 1844 1844 1783 1830 1852 1759 1795 1823 1860   1838 1808    
B1B95 2201 1852 1852 1798 1851 1840 1802 1825 1855 1882   1867 1841 1801 1805
B3LYP 2198 1855 1855 1799 1850 1873 1793 1821 1850 1880 1814 1862 1836 1792 1797
B3LYPultrafine         1850                   1797
B3PW91 2203 1862 1862 1809 1859 1883 1812 1834 1864 1889   1874 1850    
mPW1PW91 2206 1865 1865 1813 1863 1887 1817 1838 1869 1894   1878 1855    
M06-2X     1860   1860                    
PBEPBE 2178 1851 1851 1793 1840 1863 1776 1808 1837 1869   1849 1822    
PBE1PBE         1861                    
HSEh1PBE   1862     1859               1850    
TPSSh                   1871          
wB97X-D     1872   1869   1821   1874   1840 1821 1860   1824
B97D3   1861     1854       1854           1797
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 2248 1879 1879 1813 1871 1905 1826 1855 1906 1909 1858 1909 1875 1820 1825
MP2=FULL 2248 1879 1879 1813 1871 1906 1827 1856 1908 1911   1910 1880   1831
MP3         1874   1841                
MP4   1866     1858       1893            
Configuration interaction CID   1876 1876 1818 1880     1867              
CISD   1872 1872 1813 1876     1864              
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   1867 1867 1801 1865 1899 1823 1849 1898 1902   1900 1872    
QCISD(T)         1857             1895 1864    
Coupled Cluster CCD   1876 1876 1814 1874 1907 1838 1859 1907 1910   1909 1881 1831  
CCSD         1866                    
CCSD(T)                       1895 1864 1805  
CCSD(T)=FULL         9794                    
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 1793 1856 1787 1850 1803 1803
density functional B3LYP 1773 1826 1750 1802 1787 1787
Moller Plesset perturbation MP2 1781 1840 1767 1824 1791 1790
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.