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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF   1869 1869 1822 1822 1833 1833 1709 1721 1833   1721 1722 1758 1722 1705 1658 1667 1668 1658 1667
density functional LSDA 2521 1870 1870 1820 1820 1827 1827 1690 1697 1827   1697   1743 1697 1677 1616 1625 1625 1614 1622
BLYP 2499 1901 1901 1853 1853 1860 1860 1725 1732 1860   1732   1774 1733   1644 1657   1640 1652
B1B95   1893 1893 1847 1847 1855 1855 1734 1734 1855   1734   1774 1735 1717 1659 1670 1669 1657 1668
B3LYP   1894 1894 1847 1847 1855 1855 1724 1732 1855   1733 1733 1772 1733 1714 1654 1665 1666 1652 1664
B3LYPultrafine   1894     1847 1855 1855 1724       1733   1772 1733   1654 1665   1652 1664
B3PW91   1890 1890 1843 1843 1851 1851 1726 1733 1851   1734   1773 1734   1664 1673   1663 1672
mPW1PW91   1888 1889 1842 1842 1850 1850 1725 1734 1850   1734   1773 1734   1665 1673   1663 1672
M06-2X   1899 1899 1849 1849 1858 1858 1724 1733 1858   1734   1778 1734   1666 1674   1664 1673
PBEPBE 2509 1894 1894 1846 1846 1853 1853 1722 1728 1853   1729 1730 1771 1729 1710 1646 1656 1656 1642 1652
PBEPBEultrafine   1894     1846 1853 1853 1722       1729   1771 1729   1646 1656   1642 1652
PBE1PBE   1887 1887 1839 1839 1847 1847 1721 1729 1847   1730   1769 1730   1658 1667   1656 1665
HSEh1PBE   1911 1887 1840 1840 1848 1848 1720 1728 1848   1729   1769 1753   1658 1667   1656 1665
TPSSh   1889 1889 1843 1843 1850 1850 1732   1850   1741   1778 1741   1676 1683   1673 1681
wB97X-D     1888   1842   1851   1728     1729   1781 1729     1664   1655 1664
B97D3   1903     1856   1863   1740   1741       1741     1671   1658 1668
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1900 1900 1851 1851 1869 1869 1732 1751 1869   1753 1747 1786 1747 1727 1665 1677 1679 1664 1676
MP2=FULL   1900 1900 1851 1851 1869 1869 1732 1751 1869   1753   1786 1747 1727 1665 1677 1679 1664 1676
MP3         1860   1878         1759   1793 1749         1660 1674
MP3=FULL         1860   1878         1759   1793 1749         1660 1674
MP4   1913     1863       1758     1760   1795 1749   1659 1672   1658 1672
MP4=FULL   1913     1863       1758         1795 1749   1659 1672   1658 1672
B2PLYP   1895 1895 1847 1847 1859 1859 1726 1738 1859   1739   1776 1737   1657 1669   1656 1668
B2PLYP=FULL   1895 1895 1847 1847 1859 1859 1726 1738 1859   1739   1776 1737   1657 1669   1656 1668
B2PLYP=FULLultrafine   1885 1885 1838 1838 1847 1847 1719 1728 1847   1729   1767 1730   1657 1668   1657 1667
Configuration interaction CID   1915 1915 1865 1865     1739                       1657 1671
CISD     1915 1865 1865     1738                       1655 1669
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1915 1915 1865 1865 1881 1881 1738 1758 1881   1760   1795 1748   1657 1670   1655 1669
QCISD(T)         1865     1738       1760   1795 1748   1657 1670   1655 1669
QCISD(T)=FULL         1865   1881             1795 1748 1726 1657 1670 1672 1655 1669
Coupled Cluster CCD   1915 1915 1865 1865 1881 1881 1739 1759 1881   1761   1796 1749   1658 1671   1657 1671
CCSD         1865         1881   1760   1795 1748 1726 1657 1670 1672 1655 1669
CCSD=FULL         1865         1881   1760   1795 1748 1726 1657 1670 1672 1655 1669
CCSD(T)         1865 1881 1881 1738   1881   1760   1795 1748 1726 1657 1670 1672 1655 1669
CCSD(T)=FULL         1865             1760   1795 1748 1726 1657 1670 1672 1655 1669
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1658 1667     1866 1866 1709 1709 1866 1866
density functional LSDA 1614 1622                
BLYP 1640 1652                
B1B95 1657 1668                
B3LYP 1652 1664     1891 1891 1724 1724 1891 1891
B3LYPultrafine 1652 1664                
B3PW91 1663 1672                
mPW1PW91 1663 1672                
M06-2X 1664 1673                
PBEPBE 1642 1652                
PBEPBEultrafine 1642 1652                
PBE1PBE 1656 1665                
HSEh1PBE 1656 1665                
TPSSh 1673 1681                
wB97X-D 1655 1664                
B97D3 1658 1668                
Moller Plesset perturbation MP2 1664 1676     1896 1896 1732 1732 1896 1896
MP2=FULL 1664 1676                
MP3 1660 1674                
MP3=FULL 1660 1674                
MP4 1658 1672                
MP4=FULL 1658 1672                
B2PLYP 1656 1668                
B2PLYP=FULL 1656 1668                
B2PLYP=FULLultrafine 1657 1667                
Configuration interaction CID 1657 1671                
CISD 1655 1669                
Quadratic configuration interaction QCISD 1655 1669                
QCISD(T) 1655 1669                
QCISD(T)=FULL 1655 1669                
Coupled Cluster CCD 1657 1671                
CCSD 1655 1669                
CCSD=FULL 1655 1669                
CCSD(T) 1655 1669                
CCSD(T)=FULL 1655 1669                
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.