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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2320 1844 1844 1730 1758 1776 1663 1744 1762 1782   1697 1704 1790 1734 1706 1659 1667 1668 1734 1660 1667
density functional LSDA 2380 1875 1875 1740 1762 1775 1599 1728 1744 1782   1655   1791 1705   1591 1596   1705 1588 1593
BLYP 2365 1885 1885 1754 1776 1789 1605 1744 1761 1797   1668   1803 1719   1596 1601   1719 1590 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 1682 1800 1723 1685 1615 1620 1621 1723 1612 1618
B3LYPultrafine   1875     1772 1785 1622 1744       1675   1800 1723   1615 1620     1612 1618
B3PW91 2356 1874 1874 1750 1774 1788 1636 1747 1764 1795   1685   1802 1729   1630 1636   1729 1627 1633
mPW1PW91 2353 1871 1873 1749 1772 1786 1638 1746 1765 1795   1687   1800 1729   1632 1639   1729 1630 1637
M06-2X 2340 1856 1856 1736 1760 1773 1636 1735 1751 1780   1671   1790 1714   1632 1632     1632 1631
PBEPBE 2375 1883 1883 1753 1776 1790 1615 1747 1764 1797   1675 1682 1804 1724 1685 1606 1611 1611 1724 1600 1605
PBEPBEultrafine   1883     1776 1790 1615 1747       1675   1804 1724   1606 1611     1600 1605
PBE1PBE 2357 1871 1871 1747 1772 1801 1636 1747 1764 1793   1685   1800 1729   1628 1635     1626 1633
HSEh1PBE 2356 1888 1872 1747 1771 1786 1633 1746 1763 1793   1683   1800 1750   1627 1633     1625 1631
TPSSh   1875 1875 1750 1773 1786 1632 1746   1794   1683   1801 1727   1625 1631     1621 1628
wB97X-D     1875   1774   1635   1765     1685   1827 1730     1635     1628 1634
B97D3   1886     1783   1630   1772   1636       1734     1627     1616 1622
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2377 1878 1878 1738 1760 1786   1747 1777 1784   1686 1686 1810 1728 1682 1605 1612 1612 1728 1603 1610
MP2=FULL 2377 1878 1878 1739 1760 1787 1623 1747 1778 1785   1686   1811 1730 1683 1605 1616 1614 1730 1603 1614
MP3         1765   1651         1703   1815 1738           1636 1646
MP3=FULL         1765 1792 1651 1754 1785 1789   1703   1815 1741   1637 1650     1637 1650
MP4   1878     1765       1784     1695   1817 1735   1608 1614     1604 1612
MP4=FULL   1878     1766       1785         1817 1737   1608 1618     1604 1616
B2PLYP 2356 1873 1873 1743 1766 1784 1621 1745 1766 1788   1678   1802 1724   1610 1616     1607 1613
B2PLYP=FULL 2356 1873 1873 1743 1766 1784 1621 1745 1766 1789   1679   1802 1725   1610 1617     1607 1614
B2PLYP=FULLultrafine 2337 1862 1862 1741 1767 1782 1641 1745 1762 1789   1685   1796 1729   1635 1642     1635 1641
Configuration interaction CID   1876 1876 1743 1765     1754                         1637 1647
CISD     1876 1743 1765     1753                         1634 1645
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1878 1863 1720 1765 1789 1637 1750 1780 1788   1696   1813 1736   1587 1634   1736 1620 1632
QCISD(T)         1766     1753       1697   1817 1736   1619 1627   1736 1617 1625
QCISD(T)=FULL         1766   1638             1817 1739 1693 1620 1630 1629   1617 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 1631 1640
CCSD         1765         1788   1696   1813 1736 1649 1627 1637 1594   1626 1636
CCSD=FULL         1765         1789   1696   1776 1739 1650 1591 1641 1641   1627 1640
CCSD(T)         1766 1793 1638 1753       1698   1817 1736 1692 1620 1628 1629 1736 1618 1626
CCSD(T)=FULL         1766             1698   1817 1739 1693 1621 1632 1631   1618 1630
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 cc-pV(T+d)Z 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 1660 1667     1673 1703 1672 1701 1695 1695
density functional LSDA 1588 1593                
BLYP 1590 1595                
B1B95   1633                
B3LYP 1612 1618     1681 1708 1676 1700 1706 1706
B3LYPultrafine 1612 1618                
B3PW91 1627 1633                
mPW1PW91 1630 1637                
M06-2X 1632 1631                
PBEPBE 1600 1605                
PBEPBEultrafine 1600 1605                
PBE1PBE 1626 1633                
HSEh1PBE 1625 1631                
TPSSh 1621 1628                
wB97X-D 1628 1634                
B97D3 1616 1622                
Moller Plesset perturbation MP2 1603 1610     1665 1691 1660 1685 1689 1688
MP2=FULL 1603 1614                
MP3 1636 1646                
MP3=FULL 1637 1650                
MP4 1604 1612                
MP4=FULL 1604 1616                
B2PLYP 1607 1613                
B2PLYP=FULL 1607 1614                
B2PLYP=FULLultrafine 1635 1641                
Configuration interaction CID 1637 1647                
CISD 1634 1645                
Quadratic configuration interaction QCISD 1620 1632                
QCISD(T) 1617 1625                
QCISD(T)=FULL 1617 1629                
Coupled Cluster CCD 1631 1640                
CCSD 1626 1636                
CCSD=FULL 1627 1640                
CCSD(T) 1618 1626                
CCSD(T)=FULL 1618 1630                
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.