Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
carbon monofluoride anion | CF- | → | HCF | Fluoromethylene |
Bonding changes |
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Bond type C=F lost 1 Bond type H-C gained 1 Bond type C-F gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 1581 |
G3 | 1593 | |
G3B3 | 1596 | |
G4 | 1587 | |
CBS-Q | 1593 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2379 | 1816 | 1816 | 1781 | 1838 | 1844 | 1730 | 1791 | 1799 | 1847 | 1759 | 1805 | 1783 | 1767 | 1725 | 1736 | 1737 | 1758 | 1734 | |
density functional | LSDA | 2383 | 1762 | 1816 | 1746 | 1723 | |||||||||||||||
BLYP | 2324 | 1783 | 1783 | 1738 | 1773 | 1778 | 1594 | 1704 | 1711 | 1773 | 1734 | 1683 | 1740 | ||||||||
B1B95 | 2316 | 1776 | 1776 | 1738 | 1778 | 1778 | 1631 | 1719 | 1726 | 1780 | 1742 | 1704 | 1626 | 1633 | 1752 | ||||||
B3LYP | 2317 | 1779 | 1779 | 1737 | 1776 | 1781 | 1618 | 1713 | 1719 | 1778 | 1665 | 1739 | 1695 | 1673 | 1613 | 1621 | 1620 | 1745 | |||
B3LYPultrafine | 1776 | 1621 | |||||||||||||||||||
B3PW91 | 2334 | 1789 | 1789 | 1752 | 1792 | 1797 | 1647 | 1733 | 1739 | 1795 | 1757 | 1719 | 1753 | ||||||||
mPW1PW91 | 2336 | 1792 | 1792 | 1755 | 1797 | 1802 | 1654 | 1739 | 1746 | 1801 | 1762 | 1725 | 1752 | ||||||||
M06-2X | 1764 | 1765 | 1634 | ||||||||||||||||||
PBEPBE | 2345 | 1793 | 1793 | 1752 | 1789 | 1794 | 1618 | 1724 | 1731 | 1790 | 1752 | 1705 | 1613 | 1618 | 1746 | ||||||
PBE1PBE | 1795 | ||||||||||||||||||||
HSEh1PBE | 1796 | 1624 | 1520 | 1570 | |||||||||||||||||
TPSSh | 1793 | 1648 | 1797 | 1720 | |||||||||||||||||
wB97X-D | 1773 | 1776 | 1633 | 1724 | 1676 | 1625 | 1704 | 1637 | |||||||||||||
B97D3 | 1789 | 1789 | 1623 | 1732 | 1633 | 1679 | 1710 | 1624 | 1595 | ||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2394 | 1808 | 1808 | 1758 | 1785 | 1806 | 1653 | 1732 | 1753 | 1785 | 1701 | 1764 | 1712 | 1682 | 1635 | 1637 | 1758 | |||
MP2=FULL | 2394 | 1808 | 1808 | 1758 | 1786 | 1808 | 1655 | 1732 | 1754 | 1788 | 1765 | 1720 | 1685 | 1636 | 1646 | ||||||
MP3 | 1780 | 1832 | |||||||||||||||||||
MP3=FULL | 1781 | 1656 | |||||||||||||||||||
MP4 | 1800 | 1771 | 1739 | ||||||||||||||||||
B2PLYP | 1775 | 1698 | |||||||||||||||||||
Configuration interaction | CID | 1807 | 1807 | 1757 | 1787 | 1738 | |||||||||||||||
CISD | 1807 | 1807 | 1758 | 1788 | 1739 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1800 | 1800 | 1747 | 1771 | 1792 | 1644 | 1719 | 1741 | 1770 | 1750 | 1703 | |||||||||
QCISD(T) | 1763 | 1742 | 1693 | 1613 | 1619 | ||||||||||||||||
Coupled Cluster | CCD | 1798 | 1798 | 1746 | 1768 | 1789 | 1647 | 1717 | 1739 | 1767 | 1747 | 1700 | 1628 | 1634 | |||||||
CCSD | 1771 | ||||||||||||||||||||
CCSD(T) | 1762 | 1742 | 1692 | 1664 | 1613 | 1619 | 1618 | ||||||||||||||
CCSD(T)=FULL | 1764 | 1669 | 1623 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1702 | 1759 | 1705 | 1761 | 1714 | 1714 | 1766 | ||
density functional | B3LYP | 1639 | 1681 | 1637 | 1679 | 1655 | 1655 | 1670 | ||
PBEPBE | 1679 | |||||||||
Moller Plesset perturbation | MP2 | 1658 | 1692 | 1655 | 1688 | 1670 | 1669 | 1689 |