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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
hydroxide anion OH- H2O Water

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1588
G3 1595
G3B3 1598
G3MP2 1572
G4 1590
CBS-Q 1595

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 daug-cc-pVTZ
hartree fock HF 2320 1844 1844 1730 1758 1776 1663 1744 1762 1782 1697 1790 1734 1706 1659 1667 1668 1734 1667
density functional LSDA 2380 1875 1875 1740 1762 1775 1599 1728 1744 1782 1655 1791 1705   1591 1596   1705 1593
SVWN   1875     1762 1775 1599 1728 1744 1782 1655 1791 1705   1591 1596     1593
BLYP 2365 1885 1885 1754 1776 1789 1605 1744 1761 1797 1668 1803 1719   1596 1601   1719 1595
B1B95 2347 1874 1874 1752 1773 1804 1640 1752 1768 1797 1684 1804 1729 1688 1629 1635 1629   1633
B3LYP 2352 1875 1875 1748 1772 1785 1622 1744 1761 1793 1675 1800 1723 1685 1615 1620 1621 1723 1618
B3LYPultrafine   1875     1772 1785 1622 1744     1675 1800 1723   1615 1620     1618
B3PW91 2356 1874 1874 1750 1774 1788 1636 1747 1764 1795 1685 1802 1729   1630 1636   1729 1633
mPW1PW91 2353 1871 1873 1749 1772 1786 1638 1746 1765 1795 1687 1800 1729   1632 1639   1729 1637
M06-2X 2340 1856 1760 1736 1760 1773 1636 1735 1751 1780 1671 1790 1714   1632 1632     1631
PBEPBE 2375 1883 1883 1753 1776 1790 1615 1747 1764 1797 1675 1804 1724 1685 1606 1611 1611 1724 1605
PBEPBEultrafine   1883     1776 1790 1615 1747     1675 1804 1724   1606 1611     1605
PBE1PBE 2357 1871 1871 1747 1772 1801 1636 1747 1764 1793 1685 1800 1729   1628 1635     1633
HSEh1PBE 2356 1888 1872 1747 1771 1786 1633 1746 1763 1793 1683 1800 1750   1627 1633     1631
TPSSh   1875 1875 1750 1773 1786 1632 1746   1794 1683 1801 1727   1625 1631     1628
wB97X-D     1875   1774   1635   1765   1685 1827 1730     1635     1634
B97D3   1886     1783       1772             1627     1622
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 2377 1878 1878 1738 1760 1786   1747 1777 1784 1686 1810 1728 1682 1605 1612 1612 1728 1610
MP2=FULL 2377 1878 1878 1739 1760 1787 1623 1747 1778 1785 1686 1811 1730 1683 1605 1616 1614 1730 1614
MP3         1765   1651       1703 1815 1738           1646
MP3=FULL         1765 1792 1651 1754 1785 1789 1703 1815 1741   1637 1650     1650
MP4   1878     1765       1784   1695 1817 1735   1608 1614     1612
MP4=FULL   1878     1766       1785     1817 1737   1608 1618     1616
B2PLYP 2356 1873 1873 1743 1766 1784 1621 1745 1766 1788 1678 1802 1724   1610 1616     1613
B2PLYP=FULL 2356 1873 1873 1743 1766 1784 1621 1745 1766 1789 1679 1802 1725   1610 1617     1614
B2PLYP=FULLultrafine 2337 1862 1862 1741 1767 1782 1641 1745 1762 1789 1685 1796 1729   1635 1642     1641
Configuration interaction CID   1876 1876 1743 1765     1754                     1647
CISD     1876 1743 1765     1753                     1645
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1878 1863 1720 1765 1789 1637 1750 1780 1788 1696 1813 1736   1587 1634   1736 1632
QCISD(T)         1766     1753     1697 1817 1736   1619 1627   1736 1625
QCISD(T)=FULL         1766   1638         1817 1739 1693 1620 1630 1629   1629
QCISD(TQ)         1766   1640         1817 1736 1692 1623 1631 1632    
QCISD(TQ)=FULL         1766   1641         1817 1739   1624 1635      
Coupled Cluster CCD   1878 1862 1718 1765 1788 1643 1750 1737 1742 1697 1812 1733   1631 1597   1736 1640
CCSD         1765         1788 1696 1813 1736 1649 1627 1637 1594   1636
CCSD=FULL         1765         1789 1696 1776 1739 1650 1591 1641 1641   1640
CCSD(T)         1766 1793 1638 1753     1698 1817 1736 1692 1620 1628 1629 1736 1626
CCSD(T)=FULL         1766           1698 1817 1739 1693 1621 1632 1631   1630
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 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 1673 1703 1672 1701 1695 1695
density functional B3LYP 1681 1708 1676 1700 1706 1706
Moller Plesset perturbation MP2 1665 1691 1660 1685 1689 1688
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.