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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) 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 2365 1729 1818 1843 1768 1771 1688 1782 1787 1847   1763 1762 1787 1772 1763 1739 1747 1748
density functional LSDA 2331 1784 1784 1807 1802 1802 1683 1723 1727 1794   1699   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 1797 1797 1822 1841 1831 1718 1763 1771 1836   1743 1741 1764 1748 1743 1706 1714 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 1820 1840 1837 1838 1730 1765 1769 1828   1743   1769 1749   1713 1722  
PBEPBE 2328 1803 1803 1826 1823 1824 1707 1750 1754 1817   1726 1724 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   1723   1770   1720       1752     1715  
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 2378 1827 1827 1850 1848 1863   1769 1784 1841   1762 1750 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) 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   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) 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         1780 1786 1765 1771 1775 1775
density functional B3LYP         1753 1761 1739 1747 1742 1742
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.