Abstract
A modified MNDO method, which can be used in the studies on structures with hydrogen bonds X′-H-X″, X′, X″ = N, O, is described. Results for a wide range of molecular complexes are reported. Energies of hydrogen bonds are reproduced with useful accuracy. The modified MNDO seems to give more reliable values of hydrogen bond energies and barrier heights of proton transfers than 4-31G ab initio model.
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Voityuk, A.A., Bliznyuk, A.A. MNDO calculations of systems containing hydrogen bonds. Theoret. Chim. Acta 72, 223–228 (1987). https://doi.org/10.1007/BF00527665
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DOI: https://doi.org/10.1007/BF00527665