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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2016 1624 1624 1559 1671 1676 1602 1643 1649 1689   1618 1632 1653 1646 1602 1621
density functional 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 1591   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     1648   1660         1668         1605   1571
PBEPBE 2065 1678 1678 1597 1674 1678 1547 1622 1626 1675     1587 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   1561   1632   1577       1621   1575
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 2083 1663 1663 1570 1657 1677   1632 1653 1680   1600 1609 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         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.