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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) TZVP 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 1592 1619 1605 1595 1572 1584 1585
density functional LSDA 2006 1653 1653 1645 1635 1639 1543 1586 1593 1635   1601 1577 1564 1539 1549 1550
SVWN                     1561            
BLYP 2002 1672 1672 1664 1657 1661 1556 1609 1616 1657   1620 1597        
B1B95 2004 1666 1666 1662 1650 1658 1572 1611 1618 1655   1621 1600 1588 1563 1574 1575
B3LYP 2008 1671 1671 1664 1657 1661 1566 1611 1618 1658 1586 1622 1602 1589 1561 1574 1574
B3LYPultrafine         1657                     1574  
B3PW91 2009 1665 1665 1661 1654 1658 1575 1611 1618 1656   1623 1605        
mPW1PW91 2010 1662 1664 1661 1651 1656 1573 1609 1619 1656   1621 1603        
M06-2X     1642                            
PBEPBE 2004 1663 1663 1658 1650 1654 1559 1605 1612 1651   1617 1596 1583     1567
PBE1PBE         1650                        
TPSSh         1655   1576     1657     1607        
wB97X-D     1668   1654   1572   1618   1589 1572 1605     1580  
B97D3   1672     1661       1624             1579  
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 2073 1685 1685 1671 1658 1674   1609 1626 1656 1600 1625 1602 1587 1557 1570 1571
MP2=FULL 2074 1686 1686 1672 1659 1675 1581 1610 1627 1659   1626 1610 1590   1577 1575
MP3         1660   1655                    
MP3=FULL         1661   1591                    
MP4   1687     1656       1625                
Configuration interaction CID   1693 1693 1680 1661     1615                  
CISD     1691 1678 1661     1615                  
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   1696 1696 1681 1661 1678 1588 1613 1631 1660   1630 1609        
QCISD(T)         1660             1627 1604   1559 1573  
Coupled Cluster CCD   1698 1698 1684 1663 1679 1592 1615 1632 1661   1631 1610   1568 1582  
CCSD         1662                        
CCSD(T)                       1628 1604   1559 1573  
CCSD(T)=FULL         1661                        
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 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.