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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethynyl anion C2H- C2H2 Acetylene

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 1548
CBS-Q 1542

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 aug-cc-pVQZ
hartree fock HF 2039 1660 1660 1651 1650 1655   1609 1617 1655 1584 1592 1593 1619 1605 1595 1572 1584 1585
density functional LSDA                     1549 1561       1564   1549 1550
BLYP 2002 1672 1672 1664 1657 1661 1556 1609 1616 1657 1564 1580   1620 1597   1551 1564  
B1B95 2006 1669 1669 1666 1653 1661 1576 1615 1622 1658 1578 1590   1624 1604 1592 1567 1579 1580
B3LYP 2008 1671 1671 1664 1657 1661 1566 1611 1618 1658 1573 1586 1587 1622 1602 1589 1561 1574 1574
B3LYPultrafine   1671     1657 1661 1566 1611   1658 1573 1586   1622 1602   1561 1574  
B3PW91 2009 1665 1665 1661 1654 1658 1575 1611 1618 1656 1581 1592   1623 1605   1570 1582  
mPW1PW91 2010 1662 1664 1661 1651 1656 1573 1609 1619 1656 1581 1592   1621 1603   1570 1582  
M06-2X 2008 1656 1656 1653 1642 1646 1564 1596 1603 1643 1567 1577   1610 1588   1559 1565  
PBEPBE 2004 1663 1663 1658 1650 1654 1559 1605 1612 1651 1566 1581 1582 1617 1596 1583 1555 1566 1567
PBEPBEultrafine   1663     1650 1654 1559 1605   1651 1566 1581   1617 1596   1555 1566  
PBE1PBE 2012 1662 1662 1658 1650 1660 1571 1608 1616 1653 1577 1588   1619 1602   1566 1577  
HSEh1PBE 2011 1663 1663 1658 1651 1656   1609 1616 1653 1577 1588   1620 1602   1566 1577  
TPSSh         1655   1576     1657         1607        
wB97X-D     1668   1654   1572   1618     1589   1572 1605     1580  
B97D3   1672     1661   1572   1624   1579       1608     1579  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 2073 1685 1685 1671 1658 1674   1609 1626 1656 1570 1600 1588 1625 1602 1587 1557 1570 1571
MP2=FULL 2074 1686 1686 1672 1659 1675 1581 1610 1627 1659 1572 1601   1626 1610 1590 1558 1577 1575
MP3         1660   1694       1579 1609   1629 1607        
MP3=FULL         1661   1591                        
MP4   1687     1656       1625   1569     1624 1601   1555 1569  
MP4=FULL   1687     1657       1627   1573     1626 1609   1557 1578  
B2PLYP=FULLultrafine         1657                            
Configuration interaction CID   1693 1693 1680 1661     1615     1586     1630 1612        
CISD     1691 1678 1661     1615     1586     1630 1612        
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   1696 1696 1681 1661 1678 1588 1613 1631 1660 1580 1609   1630 1609   1566 1581  
QCISD(T)         1660     1611     1573 1607   1627 1604   1559 1573  
QCISD(TQ)         1661           1575         1590 1561 1575  
Coupled Cluster CCD   1698 1698 1684 1663 1679 1592 1615 1632 1661       1631 1610   1568 1582  
CCSD         1662         1661 1580 1609   1630 1609 1595 1566 1581 1583
CCSD=FULL         1663         1663 1583 1611   1631 1617 1599 1568 1589 1548
CCSD(T)         1660 1677 1584 1612 1629 1657 1573 1607   1628 1604 1589 1559 1573 1575
CCSD(T)=FULL         4933           1576 1608   1629 1613 1593 1561 1581 1579
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 aug-cc-pVQZ

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         1583 1584 1588 1588 1602 1602
density functional B3LYP         1588 1583 1587 1584 1609 1609
Moller Plesset perturbation MP2         1595 1586 1592 1586 1611 1610
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.