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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon atom anion C- CH Methylidyne

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1550
CBS-Q 1575

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
hartree fock HF 2537 1882 1882 1864 1869 1875 1714 1804 1811 1867 1761 1822 1780 1758 1702 1703 1696
ROHF   1833 1833   1839 1844 1697 1780       1799 1759        
density functional LSDA 2417 1788 1788 1652 1766 1771 1493 1686 1693 1765   1612 1657   1490 1495  
SVWN                     1440            
BLYP 2386 1775 1775 1755 1629 1635 1465 1677 1684 1625   1707 1537        
B1B95 2410 1795 1795 1777 1780 1786 1605 1710 1716 1780   1735 1684   1599 1605  
B3LYP 2391 1778 1778 1758 1761 1766 1577 1686 1693 1760 1630 1714 1658 1632 1572 1577 1576
B3LYPultrafine         1761                     1577  
B3PW91 2429 1806 1806 1788 1791 1796 1621 1719 1726 1790   1746 1694        
mPW1PW91 2433 1809 1809 1792 1795 1800 1627 1725 1731 1794   1750 1700        
M06-2X     1766   1837                        
PBEPBE 2428 1802 1802 1783 1784 1790 1494 1710 1716 1643   1738 1559        
PBE1PBE         1790                        
TPSSh         1787   1619     1787     1692        
wB97X-D     1798   1781   1611   1717   1659 1611 1686     1611  
B97D3   1789     1655       1599             1517  
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
Moller Plesset perturbation MP2 2539 1870 1870 1845 1825 1846 1679 1750 1770 1811 1716 1784 1717 1682 1659 1669 1673
MP2=FULL 2539 1870 1870 1844 1825 1846 1680 1750 1770 1813   1784 1724 1684 1695   1677
MP3         1814                        
MP3=FULL         1814   1668                    
MP4   1862     1809       1753                
B2PLYP                         1671        
Configuration interaction CID   1855 1855 1828 1804     1730                  
CISD     1855 1829 1805     1732                  
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
Quadratic configuration interaction QCISD   1851 1851 1824 1797 1818 1636 1724 1744 1778   1755 1690        
QCISD(T)         1787     1769       1746 1680   1600 1598  
Coupled Cluster CCD   1850 1850 1823 1796 1817 1656 1722 1742 1777   1753 1688   1631 1645  
CCSD         1798             1810 1755        
CCSD(T)         1787 1859   1769       1746 1680   1601 1600  
CCSD(T)=FULL         1788                     1680  
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

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 1761 1769 1760 1770 1768 1767
density functional B3LYP 1649 1654 1645 1652 1655 1655
Moller Plesset perturbation MP2 1731 1718 1724 1712 1734 1733
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.