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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Propargyl anion C3H3- CH2CCH2 allene

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  
G4 1561
CBS-Q 1565

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2032 1691 1691 1688 1682 1686 1626 1649 1653 1682   1635 1634 1656 1642 1635 1617 1626
density functional LSDA 1967 1647 1647 1643 1633 1635 1561 1589 1592 1628       1601 1578   1552  
BLYP 1970 1675 1675 1672 1663 1666 1583   1623 1659       1629 1608      
B1B95 1981 1675 1675 1675 1660 1667 1600 1627 1631 1661       1635 1614   1587  
B3LYP 1983 1680 1680 1677 1669 1672 1597 1627 1631 1665   1529 1607 1637 1617   1588 1594
B3LYPultrafine         1669                         1594
B3PW91 1985 1675 1675 1675 1665 1668 1604 1628 1632 1663       1637 1620      
mPW1PW91 1989 1673 1676 1676 1663 1666 1602 1626 1635 1664       1635 1619      
M06-2X     1670                              
PBEPBE 1974 1665 1665 1665 1655 1658 1584 1615 1619 1652     1595 1625 1605      
PBE1PBE         1593                          
TPSSh         1668   1606     1666         1624      
wB97X-D     1684   1672   1609   1637     1618   1609 1626     1607
B97D3   1680     1671   1601   1636   1599       1623     1600
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1933 1685 1685 1675 1665 1680   1621 1633 1659   1531 1598 1637 1612   1574  
MP2=FULL   1685     1666 1681 1601 1621 1634         1638        
MP3         1683                          
MP3=FULL         1684   1628                      
MP4         1672                          
B2PLYP                             1613      
Configuration interaction CID         1686                          
CISD         1684                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1709     1681 1696 1624 1639 1651         1654 1632      
QCISD(T)         1678                          
Coupled Cluster CCD         1688                 1660        
CCSD         1587                          
CCSD(T)         1679                          
CCSD(T)=FULL         1680                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1647 1640 1639 1633 1647 1646
density functional B3LYP         1630 1621 1619 1611 1634 1634
Moller Plesset perturbation MP2         1626 1617 1613 1606 1622 1622
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.