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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
boron dihydride anion BH2- BH3 boron trihydride

Bonding changes

Bond type H-B changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1681
G3 1681
G3B3 1684
G4 1682
CBS-Q 1688

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 2365 1818 1818 1843 1848 1851 1751 1782 1787 1847 1763 1787 1772 1763 1739 1747 1748
density functional LSDA 2331 1784 1784 1807 1802 1802 1683 1723 1727 1794 1699 1732 1708   1667 1674  
SVWN   1784     1802 1802 1683 1723 1727 1794   1732 1708   1667 1674  
BLYP 2323 1815 1815 1837 1836 1837 1711 1759 1763 1830 1732 1765 1744        
B1B95 2326 1810 1810 1835 1833 1837 1726 1771 1767 1827 1743 1767 1752   1713    
B3LYP 2332 1818 1818 1842 1841 1843 1727 1767 1771 1836 1743 1773 1754 1743 1710 1720 1720
B3LYPultrafine         1841             1773 1754   1710 1720  
B3PW91 2335 1811 1811 1836 1834 1835 1731 1765 1769 1829 1745 1771 1753        
mPW1PW91 2337 1810 1811 1837 1833 1834 1731 1765 1771 1830 1746 1771 1753   1719 1726  
M06-2X 2333 1820 1837 1840 1837 1838 1730 1765 1769 1828 1743 1769 1749   1713 1722  
PBEPBE 2328 1803 1803 1826 1823 1824 1707 1750 1754 1817 1726 1757 1736   1692 1699  
PBEPBEultrafine         1823             1757 1736   1692 1699  
PBE1PBE 2339 1808 1808 1832 1830 1830 1726 1761 1765 1825 1740 1767 1748   1712 1719  
HSEh1PBE 2338 1809 1809 1833 1831 1832   1761 1765 1826 1740 1767 1748   1712 1719  
TPSSh   1813 1813 1839 1839 1840 1738 1773   1835   1779 1761   1726 1731  
wB97X-D     1813   1837   1733   1772   1747 1733 1757     1728  
B97D3   1814     1838       1770             1715  
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 2378 1827 1827 1850 1848 1863   1769 1784 1841 1762 1781 1760 1749 1716 1726 1727
MP2=FULL 2378 1827 1827 1850 1849 1864 1750 1769 1784 1842 1763 1781 1765 1752 1717 1731 1731
MP3         1845   1746                    
MP3=FULL         1846   1750                    
MP4   1823     1841       1778   1758 1775 1753   1709 1720  
MP4=FULL   1823     1841       1778     1776 1758   1710 1726  
Configuration interaction CID   1821 1821 1843 1841     1764                  
CISD     1820 1841 1840     1763                  
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   1817 2184 1838 1836 1853 1745 1758 1775 1830 1757 1772 1753   1711 1723  
QCISD(T)         1833           1753 1769 1748   1706 1717  
Coupled Cluster CCD   1819 1819 1840 1838 1855 1747 1759 1777 1832 1759 1773 1755   1713 1725  
CCSD         1836           1757 1772 1753 1743 1712 1724 1726
CCSD=FULL         1837           1759 1773 1759 1748 1713 1730 1730
CCSD(T)         1834           1754 1769 1748 1737 1706 1717 1719
CCSD(T)=FULL         1834           1755 1770 1754 1741 1707 1723 1723
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 1780 1786 1765 1771 1775 1775
density functional B3LYP 1772 1773 1754 1756 1771 1771
Moller Plesset perturbation MP2 1775 1783 1757 1765 1769 1769
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.