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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).
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