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Calculated Proton Affinity

15 11 04 06 09
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  
G3MP2  
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1675 1683 1609 1668 1676 1693 1430 1635 1644 1696 1664 1647 1612 1620 1621 1664
density functional LSDA 2135 1733 1733 1643 1691 1697 1571 1665 1672 1705       1711 1651   1570     1651
BLYP 2141 1751 1751 1662 1709 1715 1581 1684 1690 1722       1727 1667   1465     1667
B1B95 2118 1727 1727 1648 1693 1709 1602 1685 1692 1716       1721 1664   1591 1595   1664
B3LYP 2121 1732 1732 1648 1700 1707 1591 1679 1686 1714 1477 1631 1639 1718 1666 1643 1589 1594 1593 1666
B3LYPultrafine         1700                   1528     1594    
B3PW91 2124 1728 1728 1650 1703 1710 1606 1685 1692 1718       1722 1675   1477 1484   1675
mPW1PW91 2121 1722 1725 1648 1700 1707 1605 1683 1693 1717       1719 1674   1473     1674
M06-2X     1708   1686         1564         1520     1478    
PBEPBE 2149 1747 1747 1663 1712 1719 1593 1690 1697 1726 1481   1647 1731 1676   1589 1591   1676
PBEPBEultrafine         1567                              
PBE1PBE         1702                              
HSEh1PBE   1726     1701   1603               1674          
TPSSh         1705   1606     1720         1677          
wB97X-D     1723   1698   1602   1689     1641   1602 1674     1609    
B97D3   1748     1719   1606   1706   1616       1687     1606    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2205 1755 1755 1657 1697 1720   1691 1715 1715   1660 1655 1738 1682   1606 1609   1682
MP2=FULL   1756     1697 1721 1616 1691 1716 1717       1738 1687   1607 1615   1687
MP3         1698                              
MP3=FULL         1698   1627                          
MP4         1695                   1569          
B2PLYP         1695         1571         1669     1482    
B2PLYP=FULLultrafine         1522                              
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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     1498   1681
QCISD(T)         1695     1566                        
Coupled Cluster CCD         1698     1694           1740            
CCSD         1696     1558   1580         1554     1501    
CCSD=FULL         1559         1582         1559     1508    
CCSD(T)         1694 1592   1567           1738 1681         1681
CCSD(T)=FULL         1695                 1613 1568         1568
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 cc-pV(T+d)Z

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         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.