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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methoxy anion CH3O- CH3OH Methyl alcohol

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 1551
G3 1555
G3B3 1556
G4 1554
CBS-Q 1553

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2167 1723 1723 1662 1664 1681 1628 1651 1670 1686 1641 1676 1654 1622 1629
density functional SVWN                     1560        
BLYP 2076 1676 1676 1627 1632 1645 1565 1600 1616 1649   1626 1598    
B1B95 2098 1690 1690 1640 1643 1632 1592 1620 1638 1662   1645 1621 1584 1591
B3LYP         1642         1661 1599       1581
B3LYPultrafine         1642                   1581
B3PW91 2099 1687 1687 1638 1642 1656 1592 1619 1636 1661   1644 1620    
mPW1PW91 2105 1691 1691 1641 1645 1659 1595 1622 1640 1664   1648 1624    
M06-2X     1643                        
PBEPBE 2076 1669 1669 1622 1627 1641 1568 1598 1615 1646   1624 1599    
TPSSh         1642   1590     1660     1619    
wB97X-D     1699   1650   1598   1644   1613 1598 1628   1598
B97D3   1681     1640       1630           1581
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2184 1715 1715 1648 1648 1672 1596 1630 1658 1668 1620 1662 1628 1575 1583
MP2=FULL 2184 1715 1715 1649 1648 1673 1596 1630 1659 1669   1662 1631    
MP3         1663   1590                
MP3=FULL         1663   1620                
MP4   1713     1651       1661            
B2PLYP                         1620    
Configuration interaction CID   1731 1731 1663 1664     1650              
CISD   1726 1726 1660 1662     1648              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1722 1722 1655 1658 1681 1611 1641 1668 1678   1671 1641    
QCISD(T)         1655             1668 1636 1585 1594
Coupled Cluster CCD   1731 1731 1662 1663 1686 1617 1647 1674 1683   1678 1646 1598 1608
CCSD         1660                    
CCSD(T)         1655               1637 1586 1502
CCSD(T)=FULL         6682                    
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 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 1640 1644 1628 1633 1650 1650
density functional B3LYP 1623 1628 1597 1602 1633  
Moller Plesset perturbation MP2 1622 1624 1603 1606 1631 1631
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.