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Calculated Proton Affinity

20 10 26 10 44
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
semi-empirical AM1  
PM3  
PM6  
composite G2 1547
G3 1554
G3B3 1553
G3MP2 1556
G4 1546
CBS-Q 1555

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2492 1782 1782 1638 1687 1709 1564 1632 1664 1719   1580 1597 1690 1638 1610 1563 1577 1579 1564 1577
density functional LSDA 2584 1849 1849 1680 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   1507 1516
B1B95 2544 1838 1838 1683 1721 1743 1547 1684 1684 1754 1550   1593 1724 1644   1540 1551   1540 1550
B3LYP 2572 1849 1849 1686 1725 1744 1529 1649 1678 1754   1545 1584 1724 1639 1598 1526 1536 1538 1525 1535
B3LYPultrafine   1849 1849 1686 1725 1744 1529 1649 1678 1754 1543 1545 1584 1724 1639   1526 1536   1525 1535
B3PW91 2559 1840 1840 1683 1723 1742 1544 1650 1680 1753     1594 1724 1644   1541 1551   1540 1550
mPW1PW91 2552 1834 1836 1680 1720 1739 1544 1648 1680 1751     1595 1720 1644   1543 1554 1556 1542 1553
M06-2X 2546 1821 1821 1668 1711 1730 1549 1639 1669 1740     1583 1714 1630   1550 1549   1550 1549
PBEPBE 2596 1864 1864 1699 1737 1755 1526 1658 1687 1766   1542 1589 1736 1646   1520 1530   1517 1527
PBEPBEultrafine   1864     1737 1755 1526 1658       1542 1589 1736 1646   1520 1530   1517 1527
PBE1PBE 2556 1836 1836 1679 1721 1740 1543 1650 1680 1751     1594 1721 1645   1539 1550   1539 1550
HSEh1PBE 2556 1836 1836 1679 1720 1739 1540 1649 1679 1750     1591 1720 1643   1537 1549   1537 1548
TPSSh 2576 1848 1848 1689 1728 1746 1541 1654 1682 1756     1594 1727 1645 1607 1537 1548 1549 1536 1546
wB97X-D 2551 1833 1833 1678 1719 1738 1542 1648 1677 1748     1592 1720 1643 1606 1540 1551 1555 1540 1551
B97D3 2567 1857 1857 1700 1739 1757 1542 1663 1692 1767 1556   1601 1738 1654 1614 1537 1547 1549 1534 1545
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2546 1825 1825 1658 1697 1729 1530 1641 1692 1734   1550 1594 1725 1646 1599 1524 1538 1538 1524 1537
MP2=FULL 2546 1825 1825 1658 1697 1729 1530 1642 1692 1734     1594 1725 1648 1600 1525 1541 1540 1524 1543
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   1523 1534
B2PLYP=FULL 2555 1836 1836 1673 1713 1736 1528 1645 1681 1745     1587 1721 1641   1524 1536   1523 1536
B2PLYP=FULLultrafine 2555 1836 1836 1673 1713 1736 1528 1645 1681 1745     1587       1524     1523 1536
Configuration interaction CID   1826 1826 1660 1699     1646                       1549 1565
CISD     1828 1661 1700     1647                       1546 1563
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1830 1830 1663 1701 1733 1542 1648 1697 1736     1605 1730 1653   1538 1554   1536 1554
QCISD(T)         1703     1650         1606 1734 1655   1537 1550   1535 1549
QCISD(T)=FULL         1703   1543             1734 1658 1610 1537 1554 1552 1536 1555
QCISD(TQ)         1703   1547             1733 1655 1609 1542 1555 1555    
QCISD(TQ)=FULL         1703   1547             1734 1657 1610 1542 1559 1557    
Coupled Cluster CCD   1828 1828 1661 1700 1731 1549 1647 1696 1735     1606 1728 1652   1545 1560 1561 1545 1561
CCSD         1701         1736     1606 1730 1653 1609 1542 1558 1559 1542 1558
CCSD=FULL         1701         1737     1606 1730 1655 1611 1543 1562 1561 1542 1564
CCSD(T)         1703 1735 1543 1649 1700 1738   1563 1606 1733 1655 1609 1538 1551 1551 1536 1551
CCSD(T)=FULL         1703   1549           1606 1734 1658 1610 1538 1555 1553 1537 1557
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 daug-cc-pVDZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1554 1597 1552 1595 1571 1571     1608
density functional B1B95       1605          
B3LYP 1580 1616 1573 1608 1601 1601     1594
B3LYPultrafine       1608 1601        
PBEPBE                 1599
wB97X-D 1580 1618 1573 1609 1601 1602      
Moller Plesset perturbation MP2 1551 1587 1546 1581 1573 1572     1603
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.