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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 | |
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amino anion | NH2- | → | NH3 | Ammonia |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G4 | 1640 |
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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 | 2237 | 1883 | 1883 | 1816 | 1813 | 1822 | 1724 | 1803 | 1807 | 1823 | 1757 | 1830 | 1784 | 1760 | 1714 | 1721 | 1722 | 1784 | 1720 | |
density functional | LSDA | 2255 | 1882 | 1882 | 1796 | 1801 | 1658 | 1770 | 1772 | 1803 | 1808 | 1742 | 1711 | 1645 | 1650 | 1649 | 1742 | ||||
BLYP | 2230 | 1885 | 1885 | 1810 | 1810 | 1816 | 1667 | 1784 | 1788 | 1818 | 1820 | 1758 | 1758 | ||||||||
B1B95 | 2233 | 1889 | 1889 | 1820 | 1814 | 1795 | 1697 | 1796 | 1799 | 1822 | 1827 | 1772 | 1744 | 1685 | 1690 | 1690 | 1772 | ||||
B3LYP | 2231 | 1888 | 1888 | 1816 | 1812 | 1819 | 1685 | 1791 | 1794 | 1821 | 1732 | 1824 | 1766 | 1737 | 1673 | 1678 | 1678 | 1766 | |||
B3LYPultrafine | 1812 | 1678 | |||||||||||||||||||
B3PW91 | 2240 | 1890 | 1890 | 1820 | 1815 | 1821 | 1698 | 1795 | 1799 | 1822 | 1828 | 1772 | 1772 | ||||||||
mPW1PW91 | 2240 | 1890 | 1890 | 1821 | 1816 | 1822 | 1701 | 1797 | 1800 | 1823 | 1828 | 1774 | 1772 | ||||||||
M06-2X | 1879 | 1800 | |||||||||||||||||||
PBEPBE | 2245 | 1885 | 1885 | 1812 | 1810 | 1816 | 1676 | 1787 | 1790 | 1818 | 1821 | 1762 | 1731 | 1666 | 1762 | ||||||
PBE1PBE | 1813 | ||||||||||||||||||||
HSEh1PBE | 1846 | 1765 | 1646 | 1723 | |||||||||||||||||
TPSSh | 1812 | 1695 | 1820 | 1770 | |||||||||||||||||
wB97X-D | 1897 | 1817 | 1699 | 1801 | 1743 | 1674 | 1774 | 1693 | |||||||||||||
B97D3 | 1892 | 1819 | 1689 | 1801 | 1689 | 1740 | 1774 | 1681 | |||||||||||||
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 | 2280 | 1901 | 1901 | 1815 | 1813 | 1830 | 1693 | 1800 | 1808 | 1819 | 1744 | 1836 | 1769 | 1733 | 1662 | 1668 | 1668 | 1769 | ||
MP2=FULL | 2280 | 1901 | 1901 | 1815 | 1813 | 1831 | 1694 | 1800 | 1809 | 1821 | 1837 | 1773 | 1735 | 1671 | 1773 | ||||||
MP3 | 1818 | 1808 | |||||||||||||||||||
MP3=FULL | 1819 | 1716 | |||||||||||||||||||
MP4 | 1901 | 1816 | 1813 | 1726 | |||||||||||||||||
B2PLYP | 1812 | 1767 | |||||||||||||||||||
Configuration interaction | CID | 1903 | 1903 | 1821 | 1819 | 1808 | |||||||||||||||
CISD | 1902 | 1820 | 1818 | 1807 | |||||||||||||||||
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 | 1902 | 1902 | 1818 | 1817 | 1835 | 1708 | 1805 | 1815 | 1824 | 1841 | 1778 | 1778 | ||||||||
QCISD(T) | 1817 | 1841 | 1775 | 1674 | 1681 | 1775 | |||||||||||||||
Coupled Cluster | CCD | 1903 | 1903 | 1820 | 1818 | 1836 | 1712 | 1806 | 1816 | 1824 | 1842 | 1779 | 1686 | 1694 | 1779 | ||||||
CCSD | 1818 | ||||||||||||||||||||
CCSD(T) | 1842 | 1776 | 1675 | 1681 | 1776 | ||||||||||||||||
CCSD(T)=FULL | 1817 | ||||||||||||||||||||
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 | 1775 | 1775 | 1769 | 1769 | 1786 | 1786 | 1758 | ||
density functional | B3LYP | 1772 | 1771 | 1759 | 1757 | 1788 | 1788 | 1733 | ||
PBEPBE | 1728 | |||||||||
Moller Plesset perturbation | MP2 | 1766 | 1768 | 1753 | 1756 | 1775 | 1775 | 1735 |