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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Fluorine atom anion | F- | → | HF | Hydrogen fluoride |
Bonding changes |
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Bond type H-F gained 1 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 1547 |
G3 | 1554 | |
G3B3 | 1553 | |
G3MP2 | 1556 | |
G4 | 1546 | |
CBS-Q | 1555 |
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 |
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 |