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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
fulminate CNO- HNCO Isocyanic acid

Bonding changes

Bond type N=O lost 1
Bond type H-N gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1672
G3  
G3B3  
G3MP2  
G4 1673
CBS-Q 1674

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
hartree fock HF 2022 1774 1774 1726 1774 1786 1733 1760 1772 1790 1746 1775 1763 1756 1737 1747
density functional LSDA 2063 1786 1786 1728 1734 1743 1667 1709 1720 1741   1726 1705   1670  
SVWN                     1688          
BLYP 2057 1787 1787 1732 1751 1761 1677 1727 1737 1760   1742 1723      
B1B95 2051 1791 1791 1739 1747 1769 1701 1739 1750 1768   1753 1726   1693  
B3LYP 2054 1792 1792 1737 1759 1769 1695 1737 1748 1769 1715 1751 1735   1697 1709
B3LYPultrafine         1759                     1709
B3PW91 2058 1792 1792 1740 1759 1769 1705 1740 1751 1770   1754 1739      
mPW1PW91 2057 1789 1793 1740 1757 1768 1704 1739 1753 1772   1753 1739      
M06-2X     1743                          
PBEPBE 2064 1786 1786 1733 1748 1758 1683 1727 1738 1758   1741 1724      
PBE1PBE         1758                      
TPSSh         1752   1697     1763     1732      
wB97X-D     1796   1762   1707   1754   1726 1707 1743     1722
B97D3   1792     1761       1751             1713
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
Moller Plesset perturbation MP2 2099 1796 1796 1731 1746 1771   1729 1754 1762 1724 1757 1730   1690  
MP2=FULL   1796 1796 1732 1748 1773 1698 1730 1755     1758 1736   1691  
MP3         1753   1752                  
MP3=FULL         1754   1713                  
MP4         1747                      
B2PLYP                         1733      
Configuration interaction CISD   1788     1761                      
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
Quadratic configuration interaction QCISD   1782 1782 1719 1750 1775 1703 1734       1763        
QCISD(T)         1748                      
Coupled Cluster CCD   1784 1784 1722 1751 1775 1707 1734       1762        
CCSD(T)         1792                      
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

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 1658 1726 1658 1728 1688 1688
density functional B3LYP 1659 1701 1658 1703 1692 1692
Moller Plesset perturbation MP2 1652 1692 1650 1690 1679 1679
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.