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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
vinyl anion C2H3- C2H4 Ethylene

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 1659
G3 1663
G3B3  
G4 1662
CBS-Q 1662

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
hartree fock HF 2164 1804 1804 1797 1791 1795 1725 1755 1760 1792 1737 1763 1748 1738 1716 1725 1726
density functional LSDA 2154 1783 1783 1774 1759 1761 1670 1710 1714 1755 1685 1724 1698   1659 1665  
SVWN   1783     1759 1761 1670 1710 1714 1755   1724 1698   1659 1665  
BLYP 2134 1801 1801 1792 1781 1784 1685 1732 1737 1777 1706 1744 1720   1674 1682  
B1B95 2144 1805 1805 1801 1784 1801 1709 1762 1749 1782 1722 1753 1733   1697 1705  
B3LYP 2143 1805 1805 1798 1786 1789 1700 1741 1746 1783 1717 1752 1730 1717 1690 1698 1699
B3LYPultrafine   1805     1786 1789   1741     1717 1752 1730   1690 1698  
B3PW91 2149 1803 1803 1798 1785 1788 1710 1743 1748 1782 1723 1754 1734   1700 1707  
mPW1PW91 2151 1801 1804 1799 1783 1787 1709 1743 1749 1784 1725 1753 1734   1701 1709  
M06-2X 2145 1798 2920 1791 1773 1776 1698 1732 1737 1769 1712 1742 1720   1690 1695  
PBEPBE 2145 1795 1795 1789 1776 1779 1688 1731 1735 1773 1707 1742 1719   1678 1685  
PBEPBEultrafine   1795     1776 1779 1688 1731     1707 1742 1720   1678 1685  
PBE1PBE 2154 1801 1801 1796 1782 1799 1706 1741 1746 1780 1721 1752 1732   1696 1703  
HSEh1PBE 2152 1802 1802 1796 1782 1786 1705 1741 1746 1780 1720 1751 1731   1696 1703  
TPSSh   1800 1800 1798 1786 1789 1711 1746   1784 1725 1756 1737   1702 1708  
wB97X-D     1809   1788   1710   1750   1725 1769 1737     1710  
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
Moller Plesset perturbation MP2 2211 1820 1820 1805 1792 1806   1745 1755 1787 1730 1760 1732 1716 1687 1695 1696
MP2=FULL 2212 1820 1820 1805 1793 1808 1716 1745 1756 1790 1731 1761 1738 1720 1688 1700 1700
MP3         1797   1727       1740 1766 1740        
MP3=FULL         1797   1728                    
MP4   1824     1792       1757   1733 1761 1734   1689 1698  
MP4=FULL   1824     1793       1758     1762 1740   1690 1704  
B2PLYP 2164 1809 1809 1799 1788 1795 1704 1742 1749 1784   1754 1731   1688 1697  
B2PLYP=FULL   1810     1788   1705                    
B2PLYP=FULLultrafine         1791                        
Configuration interaction CID   1828 1828 1815 1799     1756                  
CISD     1826 1813 1798     1755                  
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
Quadratic configuration interaction QCISD   1827 1827 1813 1795 1810 1724 1750 1761 1792 1739 1765 1740   1697 1709  
QCISD(T)         1794     1747     1735 1763 1736   1690 1700  
QCISD(TQ)         1795   1720         1763 1736   1691    
Coupled Cluster CCD   1832 1832 1817 1799 1813 1729 1753 1764 1794 1742 1767 1743   1701 1712  
CCSD         1796         1792 1740 1765 1741 1727 1698 1709  
CCSD=FULL         1797         1795 1741 1767 1747 1731 1699 1715  
CCSD(T)         1794 1809   1748     1735 1763 1736 1721 1691 1701 1702
CCSD(T)=FULL         1795           1736 1764 1742 1724 1692 1706 1706
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

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 1748 1743 1739 1736 1758 1757
density functional B3LYP 1744 1734 1728 1719 1760 1760
Moller Plesset perturbation MP2 1745 1737 1730 1724 1755 1755
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.