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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Fluorine atom anion F- HF Hydrogen fluoride

Bonding changes

Bond type H-F gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1521
G3 1528
G3B3 1529
G3MP2 1529
G4 1521
CBS-Q 1530

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2492 1782 1782 1638 1687 1709 1564 1632 1664 1719   1580 1597 1690 1638 1610 1563 1577 1579
density functional LSDA 2584 1849 1849 1680 1720 1738 1510 1635 1665 1748     1567 1721 1625   1508 1516  
SVWN   1849     1720 1738 1510 1635 1665 1748     1567 1721 1625   1508 1516  
BLYP 2608 1875 1875 1704 1740 1757 1516 1658 1685 1768     1581 1737 1641   1510 1519  
B1B95 2544 1838 1838 1683 1721 1743 1547 1684 1684 1754 1550   1593 1724 1644   1540 1551  
B3LYP 2572 1849 1849 1686 1725 1743 1529 1649 1678 1754   1545 1584 1724 1639 1598 1526   1538
B3LYPultrafine   1849 1849 1686 1725 1743 1529 1649 1678 1754 1543 1545 1584 1724 1639   1526 1536  
B3PW91 2559 1840 1840 1683 1723 1742 1544 1650 1680 1753     1593 1724 1644   1541 1551  
mPW1PW91 2552 1834 1836 1680 1720 1739 1544 1648 1680 1751     1595 1720 1644   1543 1554 1556
M06-2X 2546 1821 1711 1668 1711 1730 1549 1639 1669 1740     1583 1714 1630   1550 1549  
PBEPBE 2596 1864 1864 1699 1737 1755 1526 1658 1687 1766   1542 1589 1735 1646   1520 1530  
PBEPBEultrafine   1864     1737 1755 1526 1658       1542 1589 1735 1646   1520 1530  
PBE1PBE 2556 1836 1836 1679 1721 1740 1543 1650 1680 1751     1594 1721 1645   1539 1550  
HSEh1PBE 2556 1836 1836 1679 1720 1739 1540 1649 1679 1750     1591 1720 1643   1537 1549  
TPSSh   1848 1848 1689 1728 1746 1541 1654   1756     1594 1727 1645   1537 1548  
wB97X-D     1833   1719   1542   1677       1592 1750 1643     1551  
B97D3   1857     1739       1692                 1547  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2546 1825 1825 1658 1697 1729 1530 1641 1691 1734   1550 1594 1725 1646 1599 1524 1538 1538
MP2=FULL 2546 1825 1825 1658 1697 1729 1530 1641 1692 1734     1594 1725 1648 1600 1525 1541 1540
MP3         1699   1553           1608 1728 1653        
MP3=FULL         1699   1554           1609 1728 1656        
MP4   1831     1703       1700       1604 1734 1655   1525 1538  
MP4=FULL   1831     1703       1700         1734 1657   1526 1542  
B2PLYP 2555 1836 1836 1673 1713 1736 1528 1645 1681 1745     1587 1721 1641   1524 1535  
B2PLYP=FULL 2555 1836 1836 1673 1713 1736 1528 1645 1681 1745     1587 1721 1641   1524 1536  
B2PLYP=FULLultrafine 2536 1820 1820 1665 1708 1728 1544 1642 1671 1739     1589 1709 1638   1543 1554  
Configuration interaction CID   1826 1826 1660 1699     1646                      
CISD     1827 1661 1700     1647                      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1830 1830 1663 1701 1733 1542 1648 1697 1736     1605 1730 1653   1538 1554  
QCISD(T)         1703     1649         1605 1734 1655   1537 1550  
QCISD(T)=FULL         1703   1543             1734 1658 1610 1537 1554 1552
QCISD(TQ)         1703   1547             1733 1655 1609 1542 1555 1555
QCISD(TQ)=FULL         1703   1547             1733 1657 1610 1542 1559 1557
Coupled Cluster CCD   1828 1828 1661 1700 1731 1549 1647 1696 1735     1606 1728 1652 1609 1545 1560 1561
CCSD         1701         1736     1606 1730 1653 1609 1542 1558 1559
CCSD=FULL         1701         1736     1606 1730 1655 1611 1543 1562 1561
CCSD(T)         1703 1735 1543 1649 1700 1738   1563 1606 1733 1655 1609 1538 1551 1551
CCSD(T)=FULL         1703   1549           1606 1734 1658 1610 1538 1555 1553
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) 6-311+G(3df,2pd) 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 1554 1597 1552 1595 1571 1571
density functional B1B95       1605    
B3LYP 1580 1616 1573 1608 1601 1601
B3LYPultrafine       1608 1601  
Moller Plesset perturbation MP2 1551 1587 1546 1581 1572 1572
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.