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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  
G3 1709
G3B3 1709
CBS-Q 1709

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 2256 1874 1874 1864 1858 1861 1789 1821 1825 1858   1804 1801 1828 1811 1801 1778 1784 1784
density functional LSDA   1846     1816 1816 1715 1762 1763 1808   1736   1774 1744   1699 1703  
BLYP 2219 1865 1865 1850 1839 1840 1733 1786 1787 1832   1759   1795 1769        
B1B95 2234 1871 1871 1860 1845 1866 1759 1821 1802 1839   1779   1808 1786   1745 1750  
B3LYP 2231 1872 1872 1859 1847 1848 1752 1798 1799 1841   1773 1770 1807 1782 1769 1736 1742 1742
B3LYPultrafine         1847                 1807 1782   1736 1742  
B3PW91 2240 1871 1871 1860 1847 1847 1762 1801 1803 1841   1780   1810 1787        
mPW1PW91 2243 1873 1873 1861 1848 1849 1764 1803 1805 1843   1782   1812 1790   1750 1755  
M06-2X 2235 1868 1868 1852 1835 1836 1751 1792 1793 1828   1770   1799 1775   1738 1743  
PBEPBE 2233 1861 1861 1848 1834 1835 1737 1785 1786 1828   1761 1757 1794 1769   1721 1724  
PBEPBEultrafine         1834                 1794 1769   1720 1724  
PBE1PBE 2246 1870 1870 1858 1845 1845 1759 1799 1801 1839   1778   1808 1785   1745 1749  
HSEh1PBE 2245 1870 1870 1858 1844 1845 1758 1799 1800 1839   1776   1807 1784   1743 1748  
TPSSh                   1841                  
wB97X-D     1879   1852   1766   1807     1784     1793     1759  
B97D3   1873     1848   1753   1802   1747       1786     1741  
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 2290 1885 1885 1866 1856 1867 1766 1805 1811 1846   1786 1771 1816 1784 1767 1732 1738 1738
MP2=FULL 2290 1886 1886 1866 1857 1868 1767 1805 1812 1850   1787   1817 1789 1770 1733 1742 1741
MP3         1862                            
MP4   1888     1857       1814     1791   1819 1787   1737    
MP4=FULL   1889     1858       1815         1821 1793   1738 1749  
B2PLYP 2252 1877 1877 1861 1851 1855 1757 1801 1804 1844   1778   1811 1784   1736 1741  
Configuration interaction CID   1892 1892 1875 1865     1819                      
CISD   1891 1891 1874 1864     1818                      
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   1891 1891 1872 1860 1871 1778 1812 1819 1852   1797   1823 1795   1596 1604  
QCISD(T)         1858             1792   1820 1789   1739 1747  
Coupled Cluster CCD   1893 1893 1875 1862 1873 1782 1814 1821 1854   1799   1824 1797   1750 1759  
CCSD         1861             1798   1823 1796 1628 1748 1757  
CCSD=FULL         1862             1798   1825 1801 1631 1749 1762  
CCSD(T)         1858             1792   1820 1789 1773 1739 1747  
CCSD(T)=FULL         1859             1793   1821 1795 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) 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         1827 1822 1810 1806 1828 1828
density functional B3LYP         1817 1806 1790 1780 1824 1824
Moller Plesset perturbation MP2         1813 1808 1789 1787 1814 1814
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.