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

Journal article


Publication Details

Author(s): Kriebel M, Heßelmann A, Hennemann M, Clark T
Journal: Journal of Molecular Modeling
Publication year: 2019
Volume: 25
Journal issue: 6
ISSN: 1610-2940


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.].


FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Hennemann, Matthias Dr.
Computer-Chemie-Centrum
Heßelmann, Andreas PD Dr.
Lehrstuhl für Theoretische Chemie
Kriebel, Maximilian
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).

BibTeX: 

Last updated on 2019-29-05 at 21:08