New parametrization for mindo/3 calculations of the structure of compounds with N-N Bonds |
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| Authors: | A Yu Shibaev V A Shlyapochnikov |
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| Institution: | (1) N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow;(2) State Institute of Applied Chemistry, Leningrad |
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| Abstract: | Conclusions A new set of  NN and bnn parameters has been proposed for the MINDO/3 method. The use of these parameters permits an improvement in the accuracy of the calculation of the heats of formation, dipole moments, and first ionisation potentials for nitrogen-containing compounds.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2373–2375, October, 1987. |
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