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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
lithium oxide anion LiO- LiOH lithium hydroxide

Bonding changes

Bond type Li=O lost 1
Bond type H-O gained 1
Bond type Li-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1745
CBS-Q 1751

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 1863 1604 1604 1619 1884 1638 1613 1610 1629 1645 1948 1627 1633 1628   1619 1620 1893
density functional LSDA 1969 1773 1773 1788 1794 1809 1786 1786 1804 1820   1800 1812   1789     1745
SVWN   1694     1720   1731       1821              
BLYP 1948 1741 1741 1756 1718 1775 1743 1752 1769 1785                
B1B95 1990 1745 1745 1775 1762 1781   1776 1776 1793   1771 1777   1739     1800
B3LYP 1985 1738 1738 1753 1757 1772 1745 1750 1767 1782 1864 1762 1773 1768   1757 1759 1790
B3LYPultrafine         1757                     1757    
B3PW91 1978 1737 1737 1752 1749 1772 1749 1749 1767 1782                
mPW1PW91 1973 1729 1731 1746 1748 1764 1741 1741 1761 1776     1767         1814
M06-2X     1807   1807                          
PBEPBE 1942 1737 1737 1751 1756 1772 1745 1749 1767 1782   1761 1773         1750
PBE1PBE         1786                          
HSEh1PBE   1760     1783   1792           1806          
TPSSh         1749   1743     1775     1766          
wB97X-D     1785   1804   1811   1823   1896 1811 1825     1816    
B97D3   1714     1743       1760             2396    
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 1974 1717 1717 1734 1753 1785 1762 1743 1781 1805 1863 1777 1802   1768 1790   1760
MP2=FULL   1718     1755 1787 1770 1745 1783       1808          
MP3         1727                          
MP3=FULL         1729   1743                      
MP4         1739               1444          
B2PLYP         1730               1780          
Configuration interaction CID         1721     1711                    
CISD         1721                          
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   1707     1732 1764 1737 1723 1759     1756 1774          
QCISD(T)         1734                          
Coupled Cluster CCD         1731     1721       1755            
CCSD         1731                          
CCSD(T)         1734             1759 1781   1746 1767   1789
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 1592 1597 1605 1607 1607 1606
density functional B3LYP 1724 1730 1735 1739 1744 1742
Moller Plesset perturbation MP2 1707 1732 1723 1743 1724 1723
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.