Abstract
Experimental geometric parameters of the HCO σ-electron radical are compared with those optimized for total energy within the scope of widely distributed DFT, ab initio and semiempirical quantum chemical schemes. The comparative analysis of the whole set of geometric and magnetic resonance characteristics of the theoretical and experimental radical structures points to the possibility of systematical correction of the optimized geometric parameters of free radicals on the basis of ESR data. A specialized automatic computing procedure allowing to put into practice such a correction is developed and evaluated.
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