Atomic properties table

            This window can be useful for quick obtaining tables of atomic properties. It was designed mostly for working with NMR computations (GIAO, CSGT). The NMR isotropic shielding values can be read from output files and shown via "Show atomic properties table/..." menu item activated by the "Tools" button in Data Explorer window (under the hierarchical list at the left)

            At the "groups of atoms" list one types the numbers of the atoms in current molecule. Each line can contain one or several atomic numbers divided by any separators (spaces, commas). When the "Update table" button is pressed, the atomic properties corresponding to entered numbers are shown at the right list, averaged within specified groups of atoms. The "Recalculate values as" checkbox allows recalculation of atomic properties (e.g. to convert isotropic shieldings into chemical shifts). The button "Show NMR spectrum" shows these values in graphical form.