The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

Kriebel M, Heßelmann A, Hennemann M, Clark T (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Book Volume: 25

Article Number: 156

Journal Issue: 6

DOI: 10.1007/s00894-019-4038-z

Abstract

The recently introduced “Feynman” dispersion correction for MNDO (MNDO-F) has been extended to include the elements fluorine, chlorine, bromine and iodine and the original parameterization for hydrogen, carbon, nitrogen and oxygen improved by allowing individual damping radii for the elements. MNDO-F gives a root-mean-square deviation to reference interaction energies of 0.35 kcal mol ⁻¹ for the complete parameterization dataset of H, C, N, O, F, Cl, Br and I containing compounds. [Figure not available: see fulltext.].

Authors with CRIS profile

Maximilian Kriebel Computer-Chemie-Centrum Andreas Heßelmann Lehrstuhl für Theoretische Chemie Matthias Hennemann Computer-Chemie-Centrum Timothy Clark Computer-Chemie-Centrum

How to cite

APA:

Kriebel, M., Heßelmann, A., Hennemann, M., & Clark, T. (2019). The Feynman dispersion correction for MNDO extended to F, Cl, Br and I. Journal of Molecular Modeling, 25(6). https://dx.doi.org/10.1007/s00894-019-4038-z

MLA:

Kriebel, Maximilian, et al. "The Feynman dispersion correction for MNDO extended to F, Cl, Br and I." Journal of Molecular Modeling 25.6 (2019).

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