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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methyl anion CH3- CH4 Methane

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  
G2 1697
G3 1701
G3B3 1705
G3MP2 1698
G4 1704
CBS-Q 1702

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2293 1887 1887 1872 1865 1867 1771 1819 1822 1862 1794 1830 1805 1792 1761 1767 1697 1805   1766
density functional LSDA 2306 1883 1883 1863 1843 1841 1706 1774 1775 1828 1739 1791 1751   1692 1697   1751   1690
SVWN   1883     1843 1841 1706 1774 1775 1828 1739 1791 1751   1692 1697       1690
BLYP 2275 1897 1897 1879 1863 1862 1723 1797 1798 1851 1762 1811 1776     1715   1776   1701
B1B95 2284 1897 1897 1844 1864 1849 1746 1806 1808 1853 1777 1819 1787 1772 1733 1739 1739 1787   1736
B3LYP 2281 1899 1899 1881 1866 1866 1740 1804 1806 1856 1772 1818 1786 1768 1726 1733 1732 1786   1726
B3LYPultrafine   1899     1866 1866 1740 1804     1772 1818 1786   1726 1733       1726
B3PW91 2290 1898 1898 1882 1865 1865 1751 1808 1810 1854 1779 1821 1790         1790   1739
mPW1PW91 2291 1898 1898 1882 1866 1866 1753 1809 1811 1855 1781 1822 1792   1740 1746   1790   1741
M06-2X 2280 1889 2461 1871 1852 1852 1740 1797 1799 1840 1766 1807 1775   1728 1733       1730
PBEPBE 2289 1893 1893 1877 1858 1858 1727 1796 1797 1846 1763 1810 1776 1758 1714 1719 1718 1776   1707
PBEPBEultrafine   1893     1858 1858 1727 1796     1763 1810 1776   1714 1719       1707
PBE1PBE 2294 1895 1895 1879 1862 1877 1747 1806 1807 1852 1776 1818 1787   1735 1740       1735
HSEh1PBE 2293 1896 1896 1879 1863 1862 1746 1805 1807 1852 1775 1818 1787   1734 1739       1734
TPSSh   1893 1893 1880 1865 1865 1753 1810   1855 1781 1823 1793   1741 1746       1738
wB97X-D     1901   1867   1752   1811   1780 1735 1792     1746       1744
B97D3   1901     1870       1810             1734       1723
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2328 1905 1905 1881 1871 1881 1754 1810 1817 1859 1785 1825 1786 1689 1721 1727 1651 1786 1786 1723
MP2=FULL 2328 1906 1906 1882 1872 1883 1755 1811 1818 1862 1786 1826 1791 1692 1722 1730 1653 1791 1787 1727
MP3         1875   1890       1795 1830 1793             1740
MP3=FULL         1876   1770       1796 1831 1798             1744
MP4   1909     1872       1820   1790 1828 1789   1727 1733       1730
MP4=FULL   1909     1873       1822     1830 1794   1728 1737       1734
B2PLYP 2296 1901 1901 1881 1868 1871 1745 1807 1810 1857 1777 1821 1786   1725 1731       1650
B2PLYP=FULL 2296 1901 1901 1881 1868 1871 1745 1807 1811 1858 1777 1821 1787   1725 1732       1651
B2PLYP=FULLultrafine                                       1747
Configuration interaction CID   1911 1911 1888 1876     1819                       1752
CISD   1910 1910 1888 1875     1819                       1751
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1911 1911 1887 1874 1884 1766 1816 1824 1862 1795 1830 1795   1735 1744   1795 1795 1667
QCISD(T)         1873           1792 1829 1791   1728 1736   1791 1790 1733
QCISD(T)=FULL         1874   1762         1830 1796 1773 1729         1737
QCISD(TQ)         1873   1762         1829 1791 1696 1728          
QCISD(TQ)=FULL         1874   1763         1830 1796   1730 1740        
Coupled Cluster CCD   1912 1912 1888 1875 1886 1769 1817 1824 1864 1796 1831 1796   1737 1746   1796 1795 1744
CCSD         1875         1863 1795 1831 1795 1777 1736 1745 1746     1742
CCSD=FULL         1875         1866 1796 1832 1800 1780 1737 1748 1749     1746
CCSD(T)         1873           1792 1829 1791 1770 1728 1736 1737 1791 1790 1733
CCSD(T)=FULL         410           1793 1830 1796 1774 1730 1740 1665 1796 1792 1737
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-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 1821 1817 1804 1800 1819 1819
density functional B3LYP 1818 1809 1795 1784 1823 1822
Moller Plesset perturbation MP2 1813 1810 1791 1789 1811 1811
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.