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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 | |
---|---|---|---|---|
formyl anion | HCO- | → | H2CO | Formaldehyde |
Bonding changes |
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Bond type H-C changed by +1 |
composite | G2 | 1600 |
---|---|---|
G3 | 1601 | |
G4 | 1602 | |
CBS-Q | 1601 |
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2137 | 1733 | 1733 | 1705 | 1723 | 1728 | 1662 | 1697 | 1703 | 1730 | 1667 | 1677 | 1710 | 1693 | 1682 | 1657 | 1665 | 1666 | 1664 |
density functional | LSDA | 1732 | 1732 | 1706 | 1610 | 1659 | 1702 | 1611 | 1629 | 1678 | 1646 | 1607 | 1598 | 1603 | 1577 | |||||
BLYP | 2111 | 1742 | 1742 | 1716 | 1718 | 1723 | 1622 | 1660 | 1667 | 1718 | 1625 | 1645 | 1687 | 1662 | 1607 | 1616 | ||||
B1B95 | 2119 | 1744 | 1744 | 1719 | 1724 | 1724 | 1646 | 1685 | 1690 | 1726 | 1648 | 1664 | 1703 | 1680 | 1633 | 1635 | 1643 | 1607 | ||
B3LYP | 2119 | 1746 | 1746 | 1718 | 1723 | 1728 | 1637 | 1675 | 1683 | 1725 | 1640 | 1656 | 1699 | 1674 | 1660 | 1625 | 1634 | 1634 | ||
B3LYPultrafine | 1746 | 1723 | 1728 | 1637 | 1675 | 1725 | 1640 | 1656 | 1699 | 1674 | 1625 | 1634 | ||||||||
B3PW91 | 2125 | 1744 | 1744 | 1719 | 1724 | 1728 | 1648 | 1686 | 1691 | 1726 | 1651 | 1665 | 1704 | 1681 | 1638 | 1645 | ||||
mPW1PW91 | 2126 | 1745 | 1745 | 1720 | 1726 | 1730 | 1650 | 1689 | 1694 | 1728 | 1653 | 1668 | 1707 | 1684 | 1641 | 1648 | ||||
M06-2X | 2119 | 1737 | 1737 | 1709 | 1712 | 1716 | 1637 | 1673 | 1677 | 1713 | 1641 | 1653 | 1690 | 1668 | 1628 | 1635 | ||||
PBEPBE | 2122 | 1740 | 1740 | 1715 | 1718 | 1723 | 1629 | 1670 | 1677 | 1719 | 1631 | 1651 | 1693 | 1667 | 1629 | 1616 | 1622 | 1596 | ||
PBEPBEultrafine | 1740 | 1718 | 1723 | 1629 | 1670 | 1719 | 1631 | 1651 | 1693 | 1667 | 1616 | 1622 | ||||||||
PBE1PBE | 2130 | 1743 | 1743 | 1718 | 1724 | 1724 | 1646 | 1686 | 1692 | 1726 | 1648 | 1664 | 1704 | 1680 | 1636 | 1643 | ||||
HSEh1PBE | 2129 | 1744 | 1744 | 1718 | 1723 | 1728 | 1645 | 1685 | 1690 | 1726 | 1648 | 1663 | 1703 | 1679 | 1635 | 1642 | ||||
TPSSh | 2119 | 1738 | 1738 | 1717 | 1723 | 1727 | 1649 | 1684 | 1690 | 1726 | 1652 | 1667 | 1703 | 1682 | 1670 | 1639 | 1646 | 1646 | ||
wB97X-D | 2125 | 1745 | 1745 | 1719 | 1724 | 1728 | 1647 | 1687 | 1692 | 1726 | 1651 | 1666 | 1646 | 1682 | 1670 | 1639 | 1648 | |||
B97D3 | 2112 | 1741 | 1741 | 1718 | 1723 | 1728 | 1641 | 1671 | 1678 | 1725 | 1644 | 1660 | 1696 | 1675 | 1660 | 1628 | 1635 | 1635 | 1621 | |
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2188 | 1761 | 1761 | 1726 | 1731 | 1748 | 1659 | 1696 | 1710 | 1736 | 1649 | 1681 | 1719 | 1690 | 1671 | 1636 | 1644 | 1644 | |
MP2=FULL | 2188 | 1761 | 1761 | 1726 | 1732 | 1750 | 1660 | 1697 | 1711 | 1739 | 1651 | 1681 | 1721 | 1697 | 1675 | 1638 | 1651 | 1648 | ||
MP3 | 1731 | 1667 | 1657 | 1686 | 1723 | 1693 | ||||||||||||||
MP3=FULL | 1767 | 1767 | 1729 | 1732 | 1751 | 1668 | 1700 | 1716 | 1740 | 1660 | 1687 | 1725 | 1702 | 1646 | 1661 | |||||
MP4 | 1753 | 1726 | 1702 | 1646 | 1678 | 1713 | 1684 | 1631 | 1641 | |||||||||||
MP4=FULL | 1753 | 1727 | 1704 | 1649 | 1715 | 1693 | 1633 | 1649 | ||||||||||||
B2PLYP | 2140 | 1749 | 1749 | 1719 | 1726 | 1734 | 1645 | 1684 | 1692 | 1728 | 1643 | 1664 | 1705 | 1679 | 1629 | 1637 | ||||
B2PLYP=FULL | 2140 | 1749 | 1749 | 1719 | 1726 | 1735 | 1645 | 1684 | 1693 | 1729 | 1644 | 1665 | 1706 | 1681 | 1629 | 1639 | ||||
Configuration interaction | CID | 1766 | 1766 | 1728 | 1732 | 1703 | 1666 | 1724 | 1699 | |||||||||||
CISD | 1763 | 1726 | 1731 | 1701 | 1665 | 1723 | 1698 | |||||||||||||
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1762 | 1762 | 1725 | 1728 | 1746 | 1662 | 1695 | 1710 | 1734 | 1655 | 1683 | 1719 | 1690 | 1640 | 1651 | ||||
QCISD(T) | 1727 | 1691 | 1649 | 1680 | 1717 | 1686 | 1634 | 1644 | ||||||||||||
QCISD(TQ) | 1728 | 1661 | 1650 | 1719 | 1688 | 1644 | 1637 | 1646 | ||||||||||||
Coupled Cluster | CCD | 1768 | 1768 | 1729 | 1730 | 1749 | 1666 | 1699 | 1713 | 1736 | 1657 | 1685 | 1722 | 1693 | 1644 | 1654 | ||||
CCSD | 1729 | 1735 | 1656 | 1684 | 1721 | 1692 | 1675 | 1642 | 1652 | |||||||||||
CCSD=FULL | 1730 | 1739 | 1658 | 1685 | 1722 | 1700 | 1679 | 1643 | 1660 | |||||||||||
CCSD(T) | 1727 | 1746 | 1659 | 1692 | 1707 | 1732 | 1649 | 1680 | 1717 | 1687 | 1669 | 1635 | 1644 | 1645 | ||||||
CCSD(T)=FULL | 1728 | 1652 | 1681 | 1719 | 1696 | 1673 | 1636 | 1652 | 1649 | |||||||||||
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1661 | 1686 | 1656 | 1677 | 1676 | 1675 | 1680 | ||
density functional | BLYP | 1647 | ||||||||
B1B95 | 1665 | |||||||||
B3LYP | 1665 | 1680 | 1652 | 1661 | 1687 | 1687 | 1658 | |||
B3LYPultrafine | 1658 | |||||||||
B3PW91 | 1667 | |||||||||
mPW1PW91 | 1670 | |||||||||
M06-2X | 1655 | |||||||||
PBEPBE | 1652 | |||||||||
PBEPBEultrafine | 1652 | |||||||||
PBE1PBE | 1666 | |||||||||
HSEh1PBE | 1665 | |||||||||
TPSSh | 1669 | |||||||||
wB97X-D | 1674 | 1688 | 1663 | 1670 | 1692 | 1692 | 1667 | |||
B97D3 | 1663 | |||||||||
Moller Plesset perturbation | MP2 | 1669 | 1683 | 1660 | 1670 | 1685 | 1685 | 1672 | ||
MP2=FULL | 1675 | |||||||||
MP3 | 1678 | |||||||||
MP3=FULL | 1680 | |||||||||
B2PLYP | 1663 | |||||||||
B2PLYP=FULL | 1664 | |||||||||
Quadratic configuration interaction | QCISD | 1675 | ||||||||
Coupled Cluster | CCD | 1677 | ||||||||
CCSD | 1676 | |||||||||
CCSD=FULL | 1678 |