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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbon monoxide anion CO- HCO Formyl radical

Bonding changes

Bond type C#O lost 1
Bond type H-C gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1503
G3 1505
G3B3  
G3MP2 1511
G4 1491
CBS-Q 1503

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 2074 1617 1617 1576 1617 1623 1522 1588 1594 1625 1529 1558 1607 1578 1564 1517 1505 1487 1578
ROHF   1614 1614   1616 1621 1514 1586         1604 1576          
density functional LSDA 2082 1653 1653 1608 1629 1633 1483 1581 1585 1630     1612 1562   1477     1562
SVWN   1653     1629   1483         1535              
BLYP 2091 1676 1676 1631 1654 1659 1501 1607 1612 1654     1635 1586   1492     1586
B1B95 2074 1661 1661 1622 1641 1652 1522 1615 1615 1650     1632 1587   1508     1587
B3LYP 2076 1662 1662 1618 1644 1649 1511 1601 1606 1646 1516 1558 1627 1584   1503 1501 1493 1584
B3LYPultrafine         1644   1511             1584     1501    
B3PW91 2076 1655 1655 1616 1642 1647 1519 1603 1608 1646     1628 1589   1513     1589
mPW1PW91 2074 1649 1652 1613 1638 1643 1518 1601 1608 1645     1624 1587   1514     1587
M06-2X     1625   1625                            
PBEPBE 2093 1668     1650 1654 1505 1607 1612 1652 1510   1633 1588         1588
PBEPBEultrafine         1650                            
PBE1PBE         1639                            
HSEh1PBE   1652     1640   1515             1585          
TPSSh         1647   1525     1651       1594          
wB97X-D     1650   1638   1521   1605     1562 1521 1586     1516    
B97D3   1671     1658       1622               1514    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   1662 1662 1605 1636 1656   1602 1621 1642   1575 1637 1589   1511 1512   1589
MP2=FULL   1662     1637 1657 1525 1602 1622       1637     1512      
MP3         1630   1651                        
MP3=FULL         1631   1529                        
MP4         1639                 1590          
B2PLYP         1641   1517             1585          
B2PLYP=FULL   1663     1641   1517                        
B2PLYP=FULLultrafine         1632                            
Configuration interaction CID         1630     1598                      
CISD         1632                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1678     1637 1657 1529 1602 1622       1637 1590         1590
QCISD(T)         1639     1604                      
Coupled Cluster CCD         1632     1598                      
CCSD         1635                            
CCSD(T)         1638 1659 1527 1603         1639 1590   1513 1513   1590
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 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 1517 1559 1519 1560 1534 1534
density functional B3LYP 1538 1568 1538 1568 1562 1563
Moller Plesset perturbation MP2 1523 1564 1525 1564 1544 1543
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.