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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen atom anion H- H2 Hydrogen diatomic

Bonding changes

Bond type H-H gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1725
G3 1675
G3B3 1675
G3MP2 1675
G4 1688
CBS-Q 1670

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 daug-cc-pVTZ
hartree fock HF 2485 1869 1869 1822 1822 1833 1833 1709 1721 1833 1721 1758 1722 1705 1658 1667 1668 1667
density functional LSDA 2521 1870 1870 1820 1820 1827 1827 1690 1697 1827 1697 1743 1697 1677 1616 1625 1625 1622
SVWN   1870     1820 1827 1827 1690 1697 1827 1697 1743 1697   1616 1625   1622
BLYP 2499 1901 1901 1853 1853 1860 1860 1725 1732 1860 1732 1774 1733   1644 1657   1652
B1B95 2495 1893 1893 1847 1847 1855 1855 1734 1734 1855 1734 1774 1735 1717 1659 1670 1669 1668
B3LYP 2496 1894 1894 1847 1847 1855 1855 1724 1732 1855 1733 1772 1733 1714 1654 1665 1666 1664
B3LYPultrafine   1894     1847 1855 1855 1724     1733 1772 1733   1654 1665   1664
B3PW91 2502 1890 1890 1843 1843 1851 1851 1726 1733 1851 1734 1773 1734   1664 1673   1672
mPW1PW91 2500 1888 1889 1842 1842 1850 1850 1725 1734 1850 1734 1773 1734   1665 1673   1672
M06-2X 2491 1899 1849 1849 1849 1858 1858 1724 1733 1858 1734 1778 1734   1666 1674   1673
PBEPBE 2509 1894 1894 1846 1846 1853 1853 1722 1728 1853 1729 1771 1729 1710 1646 1656 1656 1652
PBEPBEultrafine   1894     1846 1853 1853 1722     1729 1771 1729   1646 1656   1652
PBE1PBE 2503 1887 1887 1839 1839 1847 1847 1721 1729 1847 1730 1769 1730   1658 1667   1665
HSEh1PBE 2502 1911 1887 1840 1840 1848 1848 1720 1728 1848 1729 1769 1753   1658 1667   1665
TPSSh   1889 1889 1843 1843 1850 1850 1732   1850 1741 1778 1741   1676 1683   1681
wB97X-D     1888   1842   1851   1728   1729 1781 1729     1664   1664
B97D3   1903     1856       1740             1671   1668
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 2519 1900 1900 1851 1851 1869 1869 1732 1751 1869 1753 1786 1747 1727 1665 1677 1679 1676
MP2=FULL 2519 1900 1900 1851 1851 1869 1869 1732 1751 1869 1753 1786 1747 1727 1665 1677 1679 1676
MP3         1860   1878       1759 1793 1749         1674
MP3=FULL         1860   1878       1759 1793 1749         1674
MP4   1913     1863       1758   1760 1795 1749   1659 1672   1672
MP4=FULL   1913     1863       1758     1795 1749   1659 1672   1672
B2PLYP 2501 1895 1895 1847 1847 1859 1859 1726 1738 1859 1739 1776 1737   1657 1669   1668
B2PLYP=FULL 2501 1895 1895 1847 1847 1859 1859 1726 1738 1859 1739 1776 1737   1657 1669   1668
B2PLYP=FULLultrafine 2490 1885 1885 1838 1838 1847 1847 1719 1728 1847 1729 1767 1730   1657 1668   1667
Configuration interaction CID   1915 1915 1865 1865     1739                   1671
CISD     1915 1865 1865     1738                   1669
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1915 1915 1865 1865 1881 1881 1738 1758 1881 1760 1795 1748   1657 1670   1669
QCISD(T)         1865     1738     1760 1795 1748   1657 1670   1669
QCISD(T)=FULL         1865   1881         1795 1748 1726 1657 1670 1672 1669
Coupled Cluster CCD   1915 1915 1865 1865 1881 1881 1739 1759 1881 1761 1796 1749   1658 1671   1671
CCSD         1865         1881 1760 1795 1748 1726 1657 1670 1672 1669
CCSD=FULL         1865         1881 1760 1795 1748 1726 1657 1670 1672 1669
CCSD(T)         1865 1881 1881 1738   1881 1760 1795 1748 1726 1657 1670 1672 1669
CCSD(T)=FULL         1865           1760 1795 1748 1726 1657 1670 1672 1669
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 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 1866 1866 1709 1709 1866 1866
density functional B3LYP 1891 1891 1724 1724 1891 1891
Moller Plesset perturbation MP2 1896 1896 1732 1732 1896 1896
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.