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The contribution of virtual pars orbitals to the occupied molecular orbitals is taken into account in the CNDO approximation. On this basis a new index ϱ̄L is introduced, which is similar to the character order ϱL in the π-electron approximation. The calculated values of ϱ̄L for the 19 compounds under investigation correlate well with the experimental bond lengths, as well as with a number of other physical and chemical properties.

Calculation of CNDO Characters Orders with Account of Virtual Pars Orbital Contributions