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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethyl anion C2H5- C2H6 Ethane

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 1709
G3 1713
G3B3 1701
CBS-Q 1713

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 2247 1866 1866 1855 1849 1852 1779 1812 1815 1848 1794 1818 1802 1791 1767 1774 1775
density functional LSDA 2237 1837 1837 1820 1807 1806 1706 1753 1754 1799 1736 1765 1736   1690 1703  
SVWN   1837     1807 1816 1706 1762 1763 1808   1774 1744   1699 1703  
BLYP 2211 1856 1856 1842 1839 1831 1725 1777 1779 1823 1759 1787 1762        
B1B95 2226 1862 1862 1851 1836 1836 1751 1792 1793 1830 1779 1799 1777   1736 1750  
B3LYP 2223 1864 1864 1850 1838 1839 1743 1789 1791 1832 1765 1798 1774 1761 1728 1734 1734
B3LYPultrafine         1838             1807 1782   1736 1742  
B3PW91 2232 1863 1863 1851 1838 1839 1753 1793 1794 1832 1780 1801 1779        
mPW1PW91 2234 1864 1864 1853 1839 1840 1755 1795 1796 1834 1782 1803 1781   1741 1755  
M06-2X 2235 1868 2996 1852 1827 1836 1751 1792 1793 1828 1770 1799 1775   1738 1743  
PBEPBE 2225 1852 1852 1839 1826 1826 1728 1776 1778 1819 1761 1785 1761   1712 1716  
PBEPBEultrafine         1834             1794 1769   1720 1724  
PBE1PBE 2246 1870 1870 1858 1835 1866 1759 1799 1801 1839 1778 1808 1785   1745 1749  
HSEh1PBE 2245 1861 1870 1858 1835 1845   1799 1800 1839 1776 1807 1776   1743 1748  
TPSSh                   1841              
wB97X-D     1879   1852   1766   1807   1784 1766 1793     1759  
B97D3   1873     1848       1802             1741  
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 2281 1876 1876 1856 1856 1856   1805 1801 1837 1777 1806 1775 1758 1723 1729 1738
MP2=FULL 2290 1876 1886 1866 1847 1858 1757 1796 1802 1850 1787 1807 1780 1761 1733 1742 1741
MP3         1852                        
MP4   1888     1848       1814   1791 1819 1779   1737 1744  
MP4=FULL   1889     1858       1815     1821 1793   1738 1749  
B2PLYP         1851                        
Configuration interaction CID   1892 1892 1875 1855     1809                  
CISD   1882 1891 1874 1854     1818                  
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   1882 1891 1872 1851 1862 1768 1803 1810 1852 1797 1813 1795   1596 1604  
QCISD(T)         1848           1792 1820 1789   1739 1747  
Coupled Cluster CCD   1893 1893 1875 1853 1873 1772 1805 1821 1854 1799 1815 1788   1741 1750  
CCSD         1852           1798 1823 1796 1628 1748 1757  
CCSD=FULL         1862           1798 1825 1801   1749 1762  
CCSD(T)         1849           1792 1811 1781 1773 1739 1747  
CCSD(T)=FULL         1849           1793 1812 1786 1777 1741 1752  
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 1819 1813 1801 1796 1819 1819
density functional B3LYP 1810 1798 1782 1772 1816 1816
Moller Plesset perturbation MP2 1804 1798 1780 1777 1805 1805
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.