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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
amino anion NH2- NH3 Ammonia

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1636
G3 1642
G3B3 1645
G3MP2 1588
G4 1640
CBS-Q 1638

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 cc-pV(T+d)Z
hartree fock HF 2237 1883 1883 1816 1812 1822 1724 1803 1807 1823 1757 1830 1784 1760 1714 1721 1722 1784
density functional LSDA 2255 1882 1882 1807 1796 1801 1658 1770 1772 1803   1808 1742 1711 1645 1650 1649 1742
SVWN   1882     1796   1658       1707              
BLYP 2230 1885 1885 1810 1809 1816 1667 1784 1788 1818   1820 1758         1758
B1B95 2233 1890 1890 1822 1814 1822 1699 1822 1801 1823   1828 1772 1744 1685 1690 1690 1772
B3LYP 2231 1888 1888 1816 1812 1819 1685 1791 1794 1821 1732 1824 1766 1737 1673 1678 1678 1766
B3LYPultrafine         1812                     1678    
B3PW91 2240 1890 1890 1820 1815 1821 1698 1795 1799 1822   1828 1772         1772
mPW1PW91 2240 1889 1890 1821 1814 1821 1700 1795 1800 1823   1827 1772         1772
M06-2X     1800   1800                          
PBEPBE 2245 1885 1885 1812 1810 1816 1676 1787 1790 1818   1821 1762 1731     1666 1762
PBE1PBE         1813                          
HSEh1PBE   1931     1860   1745           1818          
TPSSh         1812   1695     1820     1770          
wB97X-D     1897   1817   1699   1801   1743 1674 1774     1693    
B97D3   1892     1819       1801             1681    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2280 1901 1901 1815 1813 1830   1800 1808 1819 1744 1836 1769 1733 1662 1668 1668 1769
MP2=FULL 2280 1901 1901 1815 1813 1831 1694 1800 1809 1821   1837 1773 1735     1671 1773
MP3         1818   1808                      
MP3=FULL         1819   1716                      
MP4   1901     1816       1813       1821          
B2PLYP         1812               1767          
Configuration interaction CID   1903 1903 1821 1819     1808                    
CISD     1902 1820 1818     1807                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1902 1902 1818 1817 1835 1708 1805 1815 1823   1841 1778         1778
QCISD(T)         1817             1841 1775   1674 1681   1775
Coupled Cluster CCD   1903 1903 1820 1818 1836 1712 1806 1816 1824   1842 1779   1686 1694   1779
CCSD         1818                          
CCSD(T)                       1841 1776   1675 1681   1776
CCSD(T)=FULL         1817                          
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 cc-pV(T+d)Z

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 1775 1775 1769 1769 1786 1786
density functional B3LYP 1772 1771 1759 1757 1788 1788
Moller Plesset perturbation MP2 1766 1768 1753 1756 1775 1775
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.