By István Mayer
While glossy computational tools offers us with the wave functionality of a molecule in numerical shape, such a lot machine courses lack the delicate instruments had to extract chemical suggestions from those wave features. Saving researchers mammoth time and capability confusion, this quantity collects and organizes these confirmed instruments at present scattered through the literature and info their program. It presents quick entry for these desiring to calculate such serious elements as bond order and valence indices, and atomic and diatomic contributions to molecular power. aiding fabric is obtainable for obtain from the authors' continuously up-to-date website.
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Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions by István Mayer