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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1906 1627 1633 1628   1619 1620 1893
density functional LSDA 1969 1773 1773 1788 1794 1809 1786 1786 1804 1820       1800 1812   1789     1745
BLYP 1948 1741 1741 1756 1718 1775 1743 1752 1769 1785                    
B1B95 1990 1745 1745 1775 1762 1781   1776 1776 1793       1771 1777   1747     1800
B3LYP 1985 1738 1738 1753 1757 1772 1745 1750 1767 1782   1864 1814 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     1787   1807                              
PBEPBE 1942 1737 1737 1751 1756 1772 1745 1749 1767 1782     1778 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   1752   1760   1763       1768     2396    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1974 1717 1717 1734 1753 1785 1762 1743 1781 1805   1863 1800 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.