return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
fulminate CNO- HOCN cyanic acid

Bonding changes

Bond type C=N lost 1
Bond type N=O lost 1
Bond type C#N gained 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1563
G3 1569
G3B3 1573
G3MP2  
G4 1570
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2042 1688 1688 1640 1669 1687 1634 1650 1670 1685 1647 1673 1660 1652 1635 1643
density functional LSDA 1976 1647 1647 1590 1598 1612 1538 1566 1585 1608   1595 1572   1541  
SVWN                     1555          
BLYP 1988 1667 1667 1610 1625 1639 1557 1595 1613 1636            
B1B95 1997 1674 1674 1622 1636 1651 1585 1611 1630     1634 1617      
B3LYP 2001 1677 1677 1620 1636 1652 1579 1609 1628 1649 1597 1634 1615   1580 1589
B3LYPultrafine         1636                     1589
B3PW91 2000 1672 1672 1620 1633 1648 1586 1608 1627 1647   1632 1617      
mPW1PW91 2003 1675 1675 1622 1636 1651 1589 1611 1631 1650   1635 1620      
M06-2X     1637                          
PBEPBE 1987 1660 1660 1606 1617 1632 1559 1590 1609 1630   1615 1597      
PBE1PBE         1632                      
TPSSh         1626   1577     1640     1609      
wB97X-D     1679   1640   1592   1634   1608 1592 1624     1603
B97D3   1669     1632       1624             1587
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 2103 1708 1708 1645 1641 1671   1616 1653 1656 1623 1656 1627   1587  
MP2=FULL 2103 1708 1708 1645 1642 1672 1597 1616 1654 1659   1657 1631      
MP3                                
MP3=FULL         1659   1622                  
B2PLYP                         1619      
Configuration interaction CID   1712 1712 1651 1660     1639                
CISD   1706 1706 1646 1658     1637                
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   1702 1702 1640 1651 1680 1610 1627       1666        
Coupled Cluster CCD   1716 1716 1654 1658 1687 1619 1634       1673        
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 1577 1622 1582 1627 1603 1603
density functional B3LYP 1551 1583 1552 1587 1577 1578
Moller Plesset perturbation MP2 1574 1589 1575 1590 1597 1597
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.