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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Trifluoromethyl anion CF3- CHF3 Methane, trifluoro-

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1540
CBS-Q 1538

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 2016 1624 1624 1559 1671 1676 1602 1643 1649 1689 1618 1653 1646 1602 1621
density functional LSDA 2075 1683 1683 1600 1671 1675 1543 1613 1617 1671   1646 1600 1542  
SVWN   1683     1671   1543       1567        
BLYP 2054 1677 1677 1593 1667 1671 1531 1610 1614 1666   1640 1597    
B1B95 2037 1663 1663 1591 1660 1677 1568 1628 1632 1678   1649 1606 1551 1566
B3LYP 2042 1670 1670 1592 1673 1677 1556 1622 1626 1676 1579   1613 1554 1569
B3LYPultrafine         1673               1613   1569
B3PW91 2046 1668 1668 1594 1677 1681 1575 1632 1636 1683   1654 1626    
mPW1PW91 2044 1662 1667 1594 1674 1678 1573 1631 1640 1686   1652 1626 1576  
M06-2X     6508   1660         1668     1605   1571
PBEPBE 2065 1678 1678 1597 1674 1678 1547 1622 1626 1675   1648 1611 1545 1560
PBEPBEultrafine         1674                    
PBE1PBE         1679                    
HSEh1PBE   1667     1677   1548           1626    
TPSSh         1671   1566           1621    
wB97X-D     1663   1675   1575   1635   1597 1575 1628   1591
B97D3   1668     1676       1632           1575
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 2083 1663 1663 1570 1657 1677   1632 1653 1680 1600 1662 1630 1560 1580
MP2=FULL   1664     1659 1679 1568 1633 1654 1686   1664 1639   1590
MP3         1657   1679                
MP3=FULL         1659   1582                
MP4         1654               1629    
B2PLYP         1666         1676     1618   1572
Configuration interaction CID         1665                    
CISD         1665                    
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   1662     1655 1676 1569 1632 1654 1680     1635   1588
Coupled Cluster CCD         1656                    
CCSD         1656         1681     1635   1590
CCSD=FULL         1658         1688     1645   1601
CCSD(T)         1654                    
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 1498 1614 1501 1614 1507 1507
density functional B3LYP 1496 1588 1496 1585 1521 1521
Moller Plesset perturbation MP2 1471 1578 1474 1577 1487 1486
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.