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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 | |
---|---|---|---|---|
boron monohydride anion | BH- | → | BH2 | boron dihydride |
Bonding changes |
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Bond type H-B changed by +1 |
composite | G2 | 1701 |
---|---|---|
G3 | 1692 | |
G4 | 1606 | |
CBS-Q | 1699 |
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 | 2309 | 1708 | 1708 | 1737 | 1755 | 1758 | 1669 | 1698 | 1702 | 1760 | 1679 | 1697 | 1689 | 1682 | 1663 | 1670 | 1671 | 1696 | 1670 | |
ROHF | 1707 | 1707 | 1752 | 1755 | 1669 | 1695 | 1694 | 1685 | |||||||||||||
density functional | LSDA | 2354 | 1747 | 1747 | 1779 | 1786 | 1787 | 1657 | 1709 | 1712 | 1786 | 1712 | 1690 | 1649 | 1632 | ||||||
BLYP | 2412 | 1818 | 1818 | 1849 | 1857 | 1859 | 1718 | 1782 | 1784 | 1857 | 1780 | 1761 | 1667 | ||||||||
B1B95 | 2374 | 1782 | 1782 | 1813 | 1823 | 1826 | 1708 | 1763 | 1759 | 1823 | 1754 | 1741 | 1700 | 1673 | |||||||
B3LYP | 2404 | 1812 | 1812 | 1843 | 1852 | 1854 | 1729 | 1781 | 1784 | 1854 | 1750 | 1780 | 1764 | 1719 | 1728 | 1728 | 1675 | ||||
B3LYPultrafine | 1852 | 1764 | 1728 | ||||||||||||||||||
B3PW91 | 2372 | 1775 | 1775 | 1806 | 1815 | 1817 | 1706 | 1750 | 1753 | 1817 | 1749 | 1735 | 1676 | ||||||||
mPW1PW91 | 2368 | 1770 | 1771 | 1802 | 1810 | 1812 | 1703 | 1746 | 1751 | 1813 | 1745 | 1731 | 1697 | 1676 | |||||||
M06-2X | 1807 | 1846 | |||||||||||||||||||
PBEPBE | 2374 | 1772 | 1809 | 1811 | 1684 | 1740 | 1743 | 1810 | 1739 | 1722 | 1660 | ||||||||||
PBEPBEultrafine | 1809 | ||||||||||||||||||||
PBE1PBE | 1808 | ||||||||||||||||||||
HSEh1PBE | 1770 | 1810 | 1684 | 1729 | |||||||||||||||||
TPSSh | 1832 | 1721 | 1834 | 1751 | |||||||||||||||||
wB97X-D | 1787 | 1829 | 1723 | 1770 | 1741 | 1723 | 1753 | 1723 | |||||||||||||
B97D3 | 1823 | 1859 | 1754 | 1800 | 1754 | 1770 | 1783 | 1749 | |||||||||||||
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 | 2346 | 1743 | 1743 | 1771 | 1792 | 1810 | 1727 | 1745 | 1804 | 1721 | 1735 | 1731 | 1690 | 1706 | 1683 | |||||
MP2=FULL | 2347 | 1743 | 1791 | 1810 | 1708 | 1727 | 1746 | 1736 | 1690 | ||||||||||||
MP3 | 1801 | 1805 | |||||||||||||||||||
MP3=FULL | 1800 | 1717 | |||||||||||||||||||
MP4 | 1755 | 1803 | 1740 | ||||||||||||||||||
B2PLYP | 1769 | ||||||||||||||||||||
Configuration interaction | CID | 1802 | 1736 | ||||||||||||||||||
CISD | 1801 | ||||||||||||||||||||
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 | 1755 | 2115 | 1803 | 1823 | 1717 | 1736 | 1758 | 1748 | 1740 | 1672 | ||||||||||
QCISD(T) | 1803 | 1749 | 1739 | 1668 | |||||||||||||||||
Coupled Cluster | CCD | 1755 | 1804 | 1824 | 1719 | 1738 | 1750 | 1742 | 1674 | ||||||||||||
CCSD | 1803 | 1748 | 1740 | ||||||||||||||||||
CCSD(T) | 1803 | 1749 | 1739 | 1668 | |||||||||||||||||
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 | 1669 | 1685 | 1663 | 1680 | 1660 | 1660 | 1681 | ||
density functional | B3LYP | 1755 | 1766 | 1749 | 1760 | 1746 | 1746 | 1751 | ||
PBEPBE | 1709 | |||||||||
Moller Plesset perturbation | MP2 | 1692 | 1714 | 1687 | 1710 | 1682 | 1682 | 1722 |