return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2137 1733 1733 1705 1723 1728 1662 1697 1702 1730 1667 1677 1680 1710 1693 1682 1657 1665 1666
density functional LSDA                     1611 1629       1607   1603 1577
BLYP 2111 1742 1742 1716 1718 1723 1622 1660 1667 1718 1625 1644   1687 1662   1607 1616  
B1B95 2122 1751 1751 1727 1724 1737 1652 1691 1696 1732 1648 1664   1709 1680 1633 1635 1643 1607
B3LYP 2119 1746 1746 1718 1723 1728 1637 1675 1683 1725 1640 1656 1658 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 1742 1745 1720 1723 1727 1648 1687 1694 1728 1653 1668   1704 1682   1640 1648  
M06-2X 2119 1737 1737 1709 1712 1716 1637 1672 1677 1713 1641 1653   1690 1668   1628 1635  
PBEPBE 2122 1740 1740 1715 1718 1723 1629 1669 1677 1719 1631 1651 1652 1693 1667 1629 1616 1622 1596
PBEPBEultrafine   1740     1718 1723 1629 1670   1719 1631 1651   1693 1667   1616 1622  
PBE1PBE 2130 1743 1743 1718 1723 1731 1646 1686 1691 1726 1648 1664   1704 1680   1636 1643  
HSEh1PBE 2128 1744 1744 1718 1723 1728   1685 1690 1726 1648 1663   1703 1679   1635 1642  
TPSSh         1723   1649     1726         1682        
wB97X-D     1745   1724   1647   1692     1665   1647 1682     1648  
B97D3   1741     1723   1641   1678   1644       1675     1635  
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
Moller Plesset perturbation MP2 2188 1761 1761 1726 1731 1748   1696 1710 1736 1649 1681 1672 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         1732   1668                        
MP4   1753     1726       1702   1646 1678   1713 1684   1631 1641  
MP4=FULL   1753     1727       1704   1649     1715 1693   1633 1649  
B2PLYP         1726         1728         1679     1637  
B2PLYP=FULLultrafine         1726                            
Configuration interaction CID   1766 1766 1728 1732     1703     1666     1724 1699        
CISD     1762 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1762 1762 1725 1728 1746 1662 1695 1710 1734 1655 1683   1719 1690   1640 1651  
QCISD(T)         1727     1691     1648 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 1653
CCSD=FULL         1730         1739 1658 1685   1722 1700 1679 1643 1660 1629
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         1661 1686 1656 1677 1676 1675
density functional B3LYP         1665 1680 1652 1661 1687 1687
Moller Plesset perturbation MP2         1668 1683 1660 1670 1685 1685
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.