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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
boron monohydride anion BH- BH2 boron dihydride

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 1701
G3 1692
G3B3  
G4 1606
CBS-Q 1699

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 2309 1708 1708 1737 1780 1758 1669 1698 1702 1760 1685 1697 1689 1682 1663 1670 1671 1696
ROHF   1707 1707   1785 1755 1669 1695       1694 1685          
density functional LSDA 2306 1747 1747 1727 1729 1787 1657 1650 1712 1785   1712 1690   1649     1632
SVWN   1747     1729   1657       1618              
BLYP 2412 1818 1818 1849 1763 1859 1717 1781 1784 1857   1780 1761         1667
B1B95 2374 1782 1782 1813 1823 1826 1708 1763 1759 1823   1754 1741   1700     1673
B3LYP 2404 1812 1812 1843 1852 1854 1729 1781 1784 1854 1661 1780 1764   1719 1728 1728 1675
B3LYPultrafine         1852               1764     1728    
B3PW91 2372 1775 1775 1806 1815 1817 1706 1750 1753 1817   1749 1735         1676
mPW1PW91 2368 1770 1771 1802 1810 1812 1703 1746 1751 1813   1745 1731   1697     1676
M06-2X     1846   1846                          
PBEPBE 2374 1772     1809 1811 1684 1740 1743 1810   1739 1721         1660
PBEPBEultrafine         1809                          
PBE1PBE         1808                          
HSEh1PBE   1770     1810   1684           1729          
TPSSh         1832   1721     1834     1751          
wB97X-D     1787   1829   1723   1770   1741 1723 1753     1723    
B97D3   1823     1859       1800             1749    
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 2346 1743 1743 1771 1775 1810   1693 1745 1804 1681 1735 1731   1689 1706   1683
MP2=FULL 2347 1743     1791 1810 1708 1727 1746     1736     1638      
MP3         1801   1805                      
MP3=FULL         1800   1716                      
MP4   1755     1803               1672          
B2PLYP         1769                          
Configuration interaction CID         1802     1736                    
CISD         1801                          
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   1755 2115   1803 1823 1717 1736 1758     1748 1740         1672
QCISD(T)         1803             1749 1739         1668
Coupled Cluster CCD   1755     1804 1824 1719 1738       1750 1742         1674
CCSD         1803             1748 1740          
CCSD(T)         1803             1749 1739         1668
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 1669 1685 1663 1680 1660 1660
density functional B3LYP 1755 1766 1749 1759 1746 1746
Moller Plesset perturbation MP2 1692 1714 1687 1710 1682 1682
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.