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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Propargyl anion C3H3- CH3CCH propyne

Bonding changes

Bond type H-C changed by +1
Bond type C=C lost 2
Bond type C-C gained 1
Bond type C#C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1564
CBS-Q 1562

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 2099 1703 1703 1692 1688 1691 1630 1658 1662 1689 1643 1659 1649 1641 1621 1632
density functional LSDA 1974 1636 1636 1626 1615 1617 1543 1576 1578 1612   1583 1563   1535  
SVWN                     1649          
BLYP 1979 1666 1666 1655 1646 1649 1566 1608 1611 1644   1612 1594      
B1B95 2002 1671 1671 1664 1650 1656 1589 1621 1623 1652   1623 1606   1577  
B3LYP 2003 1675 1675 1665 1656 1659 1584 1620 1623 1654 1614 1624 1608   1575 1585
B3LYPultrafine         1656                     1585
B3PW91 2005 1670 1670 1663 1654 1656 1592 1621 1623 1653   1625 1611      
mPW1PW91 2011 1669 1672 1665 1653 1655 1591 1620 1628 1655   1624 1611      
M06-2X     1654                          
PBEPBE 1983 1656 1656 1648 1638 1640 1567 1603 1606 1637   1608 1591      
PBE1PBE         1677                      
TPSSh         1655   1592     1655     1613      
wB97X-D     1684   1665   1601   1633   1614 1601 1622     1603
B97D3   1670     1655       1623             1586
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 2038 1722 1722 1707 1687 1700   1645 1656 1680 1644 1655 1631   1590 1597
MP2=FULL   1722     1687 1701 1618 1645 1656 1683   1656 1634     1600
MP3         1687   1592                  
MP3=FULL         1688                      
MP4         1683                      
B2PLYP                         1615      
Configuration interaction CID         1693                      
CISD         1690                      
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   1724     1686 1700 1626 1648 1659 1682   1656 1638      
QCISD(T)         1682                      
Coupled Cluster CCD         1694             1663        
CCSD         1592                      
CCSD(T)         1683                      
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 1645 1639 1649 1644 1655 1656
density functional B3LYP 1614 1604 1610 1602 1626 1626
Moller Plesset perturbation MP2 1652 1635 1645 1628 1655 1655
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.