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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbon monofluoride anion CF- HCF Fluoromethylene

Bonding changes

Bond type C=F lost 1
Bond type H-C gained 1
Bond type C-F gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1581
G3 1593
G3B3 1596
G4 1587
CBS-Q 1593

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 2328 1816 1816 1781 1838 1844 1730 1791 1773 1823 1759 1805 1783 1769 1725 1736 1711 1758
density functional LSDA 2383 1813 1813 1762 1816 1819 1639 1746 1750 1818   1778 1723   1636     1723
SVWN   1773     1936   1587       1641              
BLYP   1783 1783 1738 1773 1778 1594 1704 1767 1835   1734 1683         1740
B1B95 2362 1780 1780 1744 1783 1788 1637 1725 1781 1839   1748 1710   1631     1752
B3LYP 2363 1779 1779 1737 1776 1781 1618 1713 1769 1832 1665 1739 1695 1676 1613 1621 1669 1745
B3LYPultrafine         1776                     1621    
B3PW91   1789 1789 1752 1792 1797 1647 1733 1774 1833   1757 1719         1753
mPW1PW91 2366 1792 1792 1755 1797 1802 1654 1739 1776 1834   1762 1725         1752
M06-2X     1764   1764                          
PBEPBE   1793 1793 1752 1789 1794 1618 1724 1773 1836   1752 1705   1613 1658   1746
PBE1PBE         1795                          
HSEh1PBE   1796     1624   1520           1570          
TPSSh         1793   1648     1797     1720          
wB97X-D     1773   1776   1633   1724   1676 1633 1704     1637    
B97D3   1788     1789       1732             1624    
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   1808 1808 1758 1785 1806 1653 1732 1793 1831 1701 1764 1712 1694 1635 1637   1758
MP2=FULL   1808 1808 1757 1786 1808 1655 1732 1793     1765 1720   1676      
MP3         1780                          
MP3=FULL         1781   1656                      
MP4   1800     1771                          
B2PLYP         1775               1698          
Configuration interaction CID   1807 1807 1757 1787     1738                    
CISD   1807 1807 1757 1788     1739                    
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   1800 1800 1747 1771 1792 1644 1719 1793     1750 1703          
QCISD(T)         1763             1742 1693   1613      
Coupled Cluster CCD   1798 1798 1746 1768 1789 1647 1717       1747 1700          
CCSD         1771                          
CCSD(T)         1762             1742 1692   1613      
CCSD(T)=FULL         1764                          
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 1702 1737 1705 1735 1714 1714
density functional B3LYP 1639 1730 1637 1726 1655 1655
Moller Plesset perturbation MP2 1658 1732 1655 1727 1670 1669
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.