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 | |
---|---|---|---|---|
fulminate | CNO- | → | HNCO | Isocyanic acid |
Bonding changes |
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Bond type N=O lost 1 Bond type H-N gained 1 Bond type C=O gained 1 |
composite | G1 | 1700 |
---|---|---|
G2MP2 | 1705 | |
G4 | 1673 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2022 | 1774 | 1774 | 1726 | 1774 | 1786 | 1733 | 1760 | 1772 | 1790 | 1746 | 1775 | 1763 | 1756 | 1737 | 1747 | 1747 | |
density functional | BLYP | 2057 | 1787 | 1787 | 1732 | 1751 | 1761 | 1677 | 1727 | 1737 | 1760 | 1742 | 1723 | ||||||
B1B95 | 2051 | 1791 | 1791 | 1739 | 1747 | 1769 | 1701 | 1739 | 1750 | 1768 | 1753 | 1726 | 1693 | ||||||
B3LYP | 2054 | 1792 | 1792 | 1737 | 1759 | 1769 | 1695 | 1737 | 1748 | 1769 | 1715 | 1751 | 1735 | 1697 | 1709 | ||||
B3LYPultrafine | 1759 | 1709 | |||||||||||||||||
B3PW91 | 2058 | 1792 | 1792 | 1740 | 1759 | 1769 | 1705 | 1740 | 1751 | 1770 | 1754 | 1739 | |||||||
mPW1PW91 | 2057 | 1789 | 1793 | 1740 | 1757 | 1768 | 1704 | 1739 | 1753 | 1772 | 1753 | 1739 | |||||||
M06-2X | 1775 | ||||||||||||||||||
PBEPBE | 2064 | 1786 | 1786 | 1733 | 1748 | 1758 | 1683 | 1727 | 1738 | 1758 | 1741 | 1724 | |||||||
PBE1PBE | 1758 | ||||||||||||||||||
TPSSh | 1752 | 1697 | 1763 | 1732 | |||||||||||||||
wB97X-D | 1796 | 1762 | 1707 | 1754 | 1726 | 1707 | 1743 | 1722 | |||||||||||
B97D3 | 1792 | 1761 | 1699 | 1751 | 1715 | 1721 | 1739 | 1713 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2099 | 1796 | 1796 | 1731 | 1746 | 1771 | 1729 | 1754 | 1763 | 1724 | 1757 | 1730 | 1690 | |||||
MP2=FULL | 1796 | 1796 | 1732 | 1748 | 1774 | 1698 | 1730 | 1755 | 1758 | 1736 | 1691 | ||||||||
MP3 | 1753 | 1752 | |||||||||||||||||
MP3=FULL | 1754 | 1713 | |||||||||||||||||
MP4 | 1747 | ||||||||||||||||||
B2PLYP | 1733 | ||||||||||||||||||
Configuration interaction | CISD | 1788 | 1761 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1782 | 1782 | 1719 | 1750 | 1775 | 1704 | 1734 | 1763 | ||||||||||
QCISD(T) | 1748 | ||||||||||||||||||
Coupled Cluster | CCD | 1784 | 1784 | 1722 | 1751 | 1776 | 1707 | 1734 | 1762 | ||||||||||
CCSD(T) | 1792 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1658 | 1726 | 1658 | 1728 | 1688 | 1688 | 1754 | ||
density functional | B3LYP | 1659 | 1701 | 1658 | 1703 | 1692 | 1692 | 1721 | ||
PBEPBE | 1710 | |||||||||
Moller Plesset perturbation | MP2 | 1652 | 1692 | 1650 | 1691 | 1679 | 1679 | 1718 |