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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formyl anion HCO- H2CO Formaldehyde

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1602
CBS-Q 1601

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 2137 1733 1733 1705 1723 1728 1662 1697 1702 1730 1677 1710 1693 1682 1657 1665 1666
density functional LSDA 2131 1731 1731 1702 1703 1706 1610 1653 1659 1702   1678 1646 1632 1598 1603 1603
SVWN                     1629            
BLYP 2111 1742 1742 1716 1718 1723 1622 1660 1667 1718   1687 1662        
B1B95 2119 1744 1744 1719 1717 1728 1644 1683 1688 1725   1702 1672 1659 1626 1634 1634
B3LYP 2119 1746 1746 1718 1723 1728 1637 1675 1683 1725 1656 1699 1674 1660 1625 1634 1634
B3LYPultrafine         1723                     1634  
B3PW91 2125 1744 1744 1719 1724 1728 1648 1686 1691 1726   1704 1681        
mPW1PW91 2126 1742 1745 1720 1723 1727 1648 1687 1694 1728   1704 1682        
M06-2X     1712                            
PBEPBE 2122 1740 1740 1715 1718 1723 1629 1669 1677 1719   1693 1667 1653     1621
PBE1PBE         1723                        
TPSSh         1723   1649     1726     1682        
wB97X-D     1745   1724   1647   1692   1665 1647 1682     1648  
B97D3   1741     1723       1678             1635  
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 2188 1761 1761 1726 1731 1748   1696 1710 1736 1681 1719 1690 1671 1636 1644 1644
MP2=FULL 2188 1761 1761 1726 1732 1750 1660 1697 1711 1739   1721 1697 1675     1648
MP3         1731   1742                    
MP3=FULL         1732   1668                    
MP4   1753     1726       1702                
B2PLYP                         1679        
Configuration interaction CID   1766 1766 1728 1732     1703                  
CISD     1762 1726 1731     1701                  
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   1762 1762 1725 1728 1746 1662 1695 1710 1734   1719 1690        
QCISD(T)         1727             1717 1686   1634 1644  
Coupled Cluster CCD   1768 1768 1729 1730 1749 1666 1699 1713 1736   1722 1693   1644 1654  
CCSD         1704                        
CCSD(T)         1727             1717 1687   1635 1644  
CCSD(T)=FULL         1728                        
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 1661 1686 1656 1677 1676 1675
density functional B3LYP 1665 1680 1652 1661 1687 1687
Moller Plesset perturbation MP2 1668 1683 1660 1670 1685 1685
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.