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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
sodium oxide anion NaO- NaOH sodium hydroxide

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G4 1660

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 2873 1902 1909 1903 1923 1940   1925 1944 1945   1950 1945 1936 1939 1936   1930 1946 1939
density functional LSDA   1646 1688 1692 1711 1725   1711 1729 1733       1725 1737   1729     1737
BLYP 2669 1681 1683 1688   1722 1717 1706 1723 1728                    
B1B95 2721   1776 1786 1795 1816   1805 1822 1822       1812            
B3LYP 2706 1749 1749 1753 1769 1784 1777 1770 1788 1789   1803 1792 1780   1788   1784    
B3LYPultrafine         1769                         1784    
B3PW91 2718 1766 1765 1771 1787 1802 1799 1790 1807 1809                    
mPW1PW91 2729 1775 1776 1784 1796   1807 1798 1819 1819         1821         1821
M06-2X     1815   1831                              
PBEPBE 2678 1686 1687 1694 1714 1729   1714 1732 1737       1725 1739         1739
PBE1PBE                                        
HSEh1PBE   1766         1797               1808          
TPSSh             1777               1787          
wB97X-D     1813   1831   1836   1851     1865   1836 1846     1840    
B97D3   1710         2285       2297             2292    
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 2810 1740 1688 1710 1713 1745 1718 1712 1752 1728   1771 1747 1731 1741     1731   1741
MP2=FULL   1738     1709 1741 1717 1706 1746                      
MP3         1777                              
MP3=FULL         1776   1824                          
MP4         1616                   1638          
B2PLYP                             1738          
Configuration interaction CID         1817     1825                        
CISD         1795                              
Coupled Cluster CCD         1772     1777           1802            
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         1891 1908 1904 1920 1907 1928
density functional B3LYP         1773 1784 1776 1788 1779 1765
Moller Plesset perturbation MP2         1712 1717 1692 1700 1710 1710
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.