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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetonitrile anion CH3CN- CH3CHN methylmethaniminyl radical

Bonding changes

Bond type H-C changed by +1
Bond type C#N lost 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1494
G4 1491

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 2001 1731 1731 1724 1684 1732 1567 1683 1689 1732 1701 1751 1809 1646 1484 1467 1460
ROHF   1729 1729 1720 1724 1730 1549 1727 1731     1715 1705 1648 1484 1467 1460
density functional LSDA 2096 1657 1657 1653 1636 1639 1458 1506 1513 1567   1576 1519   1404 1394  
SVWN   1640     1632   1583                    
BLYP 2410 1538 1538 1571 1620 1529 1497 1566 1571 1467   1627 1569        
B1B95 1934 1771 1771 1752 1757 1745 1508 1612 1616 1753   1597 1603   1441 1430  
B3LYP 2258 1808 1808 1790 1792 1789 1519 1611 1615 1778 1595 1612 1603 1566 1453 1443 1439
B3LYPultrafine         1630                     1443  
B3PW91 1499 1760 1760 1743 1746 1750 1528 1616 1620 1746   1560 1611        
mPW1PW91 2350 1768 1768 1752 1755 1758 1531 1625 1629 1755   1613 1619        
M06-2X     1612   1649                        
PBEPBE 1832 1760 1760 1732 1733 1732 1496 1549 1557 1725   1608 1565        
PBE1PBE         1648                        
HSEh1PBE   1649     1751               1610        
TPSSh                   1634              
wB97X-D     1656   1632   1548   1594   1571 1548 1584     1450  
B97D3   1652     1631       1588             1463  
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 1803 1591 1591 1558 1598 1577 1453 1580 1631 1556 1556   1545 1406 1375 1371 1248
MP2=FULL 1802 1591 1591 1558 1561 1577 1453 1614 1574 1558     1546 1408   1373 1249
ROMP2 2559 2415 2415 2412 2731 2800 2645 2776 2839 2955   2774 2996   2586    
MP3         1697                        
MP4   1646     1619       1596                
Configuration interaction CID   1733 1733 1651 1715     1671                  
CISD   1739 1739 1659 1718     1675                  
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   1681 1681 1661 1655 1671 1526 1674 1689 1649     1657        
QCISD(T)         1649               1651   1444    
Coupled Cluster CCD   1721 1721   1698 1716 1510 1661 1676 1694     1596   1434    
CCSD         1656                        
CCSD(T)         1649               1595   1443    
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 1660 1666 1738 1712 1665 1666
density functional B3LYP 1738 1752 1617 1615 1588 1589
Moller Plesset perturbation MP2 1432 1452 1541 1551 1450 1452
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.