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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
formyl anion HCO- H2CO Formaldehyde

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1600
G3 1601
G4 1602
CBS-Q 1601

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 2137 1733 1733 1705 1723 1728 1662 1697 1703 1730 1667 1677 1710 1693 1682 1657 1665 1666 1664
density functional LSDA   1732 1732     1706 1610   1659 1702 1611 1629 1678 1646 1607 1598 1603 1577  
BLYP 2111 1742 1742 1716 1718 1723 1622 1660 1667 1718 1625 1645 1687 1662   1607 1616    
B1B95 2119 1744 1744 1719 1724 1724 1646 1685 1690 1726 1648 1664 1703 1680 1633 1635 1643 1607  
B3LYP 2119 1746 1746 1718 1723 1728 1637 1675 1683 1725 1640 1656 1699 1674 1660 1625 1634 1634  
B3LYPultrafine   1746     1723 1728 1637 1675   1725 1640 1656 1699 1674   1625 1634    
B3PW91 2125 1744 1744 1719 1724 1728 1648 1686 1691 1726 1651 1665 1704 1681   1638 1645    
mPW1PW91 2126 1745 1745 1720 1726 1730 1650 1689 1694 1728 1653 1668 1707 1684   1641 1648    
M06-2X 2119 1737 1737 1709 1712 1716 1637 1673 1677 1713 1641 1653 1690 1668   1628 1635    
PBEPBE 2122 1740 1740 1715 1718 1723 1629 1670 1677 1719 1631 1651 1693 1667 1629 1616 1622 1596  
PBEPBEultrafine   1740     1718 1723 1629 1670   1719 1631 1651 1693 1667   1616 1622    
PBE1PBE 2130 1743 1743 1718 1724 1724 1646 1686 1692 1726 1648 1664 1704 1680   1636 1643    
HSEh1PBE 2129 1744 1744 1718 1723 1728 1645 1685 1690 1726 1648 1663 1703 1679   1635 1642    
TPSSh 2119 1738 1738 1717 1723 1727 1649 1684 1690 1726 1652 1667 1703 1682 1670 1639 1646 1646  
wB97X-D 2125 1745 1745 1719 1724 1728 1647 1687 1692 1726 1651 1666 1646 1682 1670 1639 1648    
B97D3 2112 1741 1741 1718 1723 1728 1641 1671 1678 1725 1644 1660 1696 1675 1660 1628 1635 1635 1621
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2188 1761 1761 1726 1731 1748 1659 1696 1710 1736 1649 1681 1719 1690 1671 1636 1644 1644  
MP2=FULL 2188 1761 1761 1726 1732 1750 1660 1697 1711 1739 1651 1681 1721 1697 1675 1638 1651 1648  
MP3         1731   1667       1657 1686 1723 1693          
MP3=FULL   1767 1767 1729 1732 1751 1668 1700 1716 1740 1660 1687 1725 1702   1646 1661    
MP4   1753     1726       1702   1646 1678 1713 1684   1631 1641    
MP4=FULL   1753     1727       1704   1649   1715 1693   1633 1649    
B2PLYP 2140 1749 1749 1719 1726 1734 1645 1684 1692 1728 1643 1664 1705 1679   1629 1637    
B2PLYP=FULL 2140 1749 1749 1719 1726 1735 1645 1684 1693 1729 1644 1665 1706 1681   1629 1639    
Configuration interaction CID   1766 1766 1728 1732     1703     1666   1724 1699          
CISD     1763 1726 1731     1701     1665   1723 1698          
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1762 1762 1725 1728 1746 1662 1695 1710 1734 1655 1683 1719 1690   1640 1651    
QCISD(T)         1727     1691     1649 1680 1717 1686   1634 1644    
QCISD(TQ)         1728   1661       1650   1719 1688 1644 1637 1646    
Coupled Cluster CCD   1768 1768 1729 1730 1749 1666 1699 1713 1736 1657 1685 1722 1693   1644 1654    
CCSD         1729         1735 1656 1684 1721 1692 1675 1642 1652    
CCSD=FULL         1730         1739 1658 1685 1722 1700 1679 1643 1660    
CCSD(T)         1727 1746 1659 1692 1707 1732 1649 1680 1717 1687 1669 1635 1644 1645  
CCSD(T)=FULL         1728           1652 1681 1719 1696 1673 1636 1652 1649  
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 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1661 1686 1656 1677 1676 1675     1680
density functional BLYP                 1647
B1B95                 1665
B3LYP 1665 1680 1652 1661 1687 1687     1658
B3LYPultrafine                 1658
B3PW91                 1667
mPW1PW91                 1670
M06-2X                 1655
PBEPBE                 1652
PBEPBEultrafine                 1652
PBE1PBE                 1666
HSEh1PBE                 1665
TPSSh                 1669
wB97X-D 1674 1688 1663 1670 1692 1692     1667
B97D3                 1663
Moller Plesset perturbation MP2 1669 1683 1660 1670 1685 1685     1672
MP2=FULL                 1675
MP3                 1678
MP3=FULL                 1680
B2PLYP                 1663
B2PLYP=FULL                 1664
Quadratic configuration interaction QCISD                 1675
Coupled Cluster CCD                 1677
CCSD                 1676
CCSD=FULL                 1678
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.