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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetonitrile anion CH3CN- CH2CHNH vinylazine

Bonding changes

Bond type C-C lost 1
Bond type C#N lost 1
Bond type C=C gained 1
Bond type C-N gained 1
Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1482
G4 1478

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1914 1700 1700 1697 1697 1711 1551 1659 1672 1713 1684 1732 1794 1469 1452
ROHF   1633 1633 1631 1644 1656 1474 1651 1662     1642 1638 1418 1402
density functional LSDA 2046 1640 1640 1640 1628 1636 1459 1499 1514 1568   1577 1522 1411 1399
SVWN   1623     1624   1584                
BLYP 2351 1512 1512 1549 1602 1516 1489 1550 1562 1458   1617 1562    
B1B95 1868 1740 1740 1726 1735 1723 1496 1592 1603 1739   1583 1592 1433 1421
B3LYP 2195 1780 1780 1768 1772 1775 1509 1594 1605 1767 1586 1600 1594 1449 1437
B3LYPultrafine         1611                   1437
B3PW91 1435 1733 1733 1721 1728 1737 1520 1600 1610 1735   1549 1604    
mPW1PW91 2286 1741 1741 1729 1736 1745 1523 1609 1620 1744   1602 1612    
M06-2X     -363   1627                    
PBEPBE 1774 1735 1735 1711 1717 1721 1489 1535 1549 1717   1600 1560    
PBE1PBE         1629                    
HSEh1PBE   1622     1732   1513           1603    
TPSSh         1610   1528           1571    
wB97X-D     1626   1611   1537   1581   1559 1537 1574   1441
B97D3   1629     1616       1580           1460
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1728 1561 1561 1536 1574 1558 1441 1554 1615 1540 1542   1534 1366 1362
MP2=FULL 1728 1561 1561 1536 1537 1558 1440 1591 1558 1539     1535   1364
ROMP2                              
MP3         1670   1652                
MP3=FULL         1603   1376                
MP4   1614     1591       1576            
B2PLYP         1769               1551    
Configuration interaction CID   1704 1704 1629 1689     1648              
CISD   1708 1708 1635 1693     1652              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1645 1645 1630 1627 1648 1509 1647 1669 1630     1643    
QCISD(T)         1620               1636 1429  
Coupled Cluster CCD   1691 1691   1672 1695 1495 1636 1658 1676     1582 1420  
CCSD         1628                    
CCSD(T)         1621               1581 1429  
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 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 1632 1639 1710 1687 1641 1641
density functional B3LYP 1717 1734 1598 1599 1573 1573
Moller Plesset perturbation MP2 1416 1432 1526 1531 1437 1439
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.