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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 1374
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2084 1686 1686 1682 1658 1695 1551 1659 1672 1693   1684 1507 1732 1662 1469 1452
ROHF   1633 1633 1631 1644 1656 1474 1651 1662         1642 1638 1418 1402
density functional LSDA         1628                        
BLYP 1921 1589 1589 1579 1501 1596 1384 1504 1515 1594       1562 1493    
B1B95 1922 1585 1585 1579 1586 1576 1496 1514 1525 1596       1582 1503 1433 1421
B3LYP 1938 1600 1600 1593 1600 1610 1509 1520 1531 1609   1499 1547 1586 1594 1449 1437
B3LYPultrafine         1599                       1437
B3PW91 1937 1596 1596 1591 1598 1608 1520 1530 1541 1608       1595 1520    
mPW1PW91 1943 1600 1600 1596 1603 1613 1523 1534 1546 1613       1601 1525    
M06-2X     1604   1585                        
PBEPBE 1920 1578 1578 1570 1578 1588 1383 1507 1518 1588     1534 1560 1497    
PBE1PBE         1598                        
HSEh1PBE   1597     1598   1513               1516    
TPSSh         1610   1528               1466    
wB97X-D     1626   1611   1537   1581     1452   1537 1468   1441
B97D3   1629     1616   1528   1580   1420       1470   1460
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1952 1595 1595 1576 1574 1593 1441 1435 1615 1572   1445 1406   1534 1366 1362
MP2=FULL 1951 1595 1595 1576 1570 1593 1440 1591 1558 1568         1535   1364
ROMP2                                  
MP3         1611   1652                    
MP3=FULL         1603   1376                    
MP4   1614     1591       1576                
B2PLYP         1596                   1445    
Configuration interaction CID   1642 1642 1629 1628     1648                  
CISD   1647 1647 1635 1632     1652                  
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 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   1632 1632   1613 1635 1495 1636 1658 1616         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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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         1662 1665 1710 1687 1660 1660
density functional B3LYP         1582 1594 1523 1517 1581 1581
Moller Plesset perturbation MP2         1551 1551 1427 1435 1546 1546
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.