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Calculated Proton Affinity

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Name Species   Species Name
nitric oxide anion NO- HNO Nitrosyl hydride

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1581
CBS-Q 1575

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 cc-pV(T+d)Z
hartree fock HF 2089 1678 1678 1605 1470 1683 1609 1668 1676 1693 1436 1696 1664 1647 1612 1620 1621 1464
density functional LSDA 2135 1733 1733 1643 1691 1697 1571 1665 1672 1705   1711 1651   1570     1651
SVWN   1586     1553   1458       1488              
BLYP 2141 1751 1751 1662 1570 1715 1581 1684 1690 1722   1727 1667         1536
B1B95 2118 1727 1727 1648 1693 1709 1602 1685 1692 1716   1721 1664   1591 1595   1525
B3LYP 2121 1732 1732 1648 1700 1707 1591 1679 1686 1714 1494 1718 1666 1643 1589 1594 1593 1528
B3LYPultrafine         1700                     1594    
B3PW91 2124 1728 1728 1650 1703 1710 1606 1685 1692 1718   1722 1675         1530
mPW1PW91 2121 1722 1725 1648 1700 1707 1605 1683 1693 1717   1719 1674         1525
M06-2X     1548   1548                          
PBEPBE 2149 1747 1747 1663 1712 1719 1593 1690 1697 1726   1731 1676   1589 1591   1676
PBE1PBE         1546                          
HSEh1PBE   1565     1545   1468           1525          
TPSSh         1705   1606     1720     1677          
wB97X-D     1571   1552   1476   1546   1641 1476 1535     1489    
B97D3   1748     1719       1706             1606    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2205 1755 1755 1657 1566 1720   1563 1715 1715 1540 1738 1682   1606 1609   1564
MP2=FULL   1756     1697 1721 1616 1691 1716 1717   1738 1687   1607 1516   1568
MP3         1698                          
MP3=FULL         1698   1627                      
MP4         1695               1569          
B2PLYP         1553               1536          
Configuration interaction CID         1695     1690                    
CISD         1693                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1743     1694 1717 1615 1689 1714 1711   1736 1681         1553
QCISD(T)         1695                          
Coupled Cluster CCD         1698     1694       1740            
CCSD         1696                          
CCSD(T)         1694             1738 1681         1564
CCSD(T)=FULL         1695                         1568
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 cc-pV(T+d)Z

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 1565 1637 1565 1636 1580 1580
density functional B3LYP 1594 1649 1589 1643 1612 1613
Moller Plesset perturbation MP2 1612 1655 1607 1648 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.