New Coulomb radii for Br and I

In a recent paper,

“Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution," E. Engelage, N. Schulz, F. Heinen, S. M. Huber; D. G. Truhlar, and C. J. Cramer, Chemistry A European Journal 24, 15983-15987 (2018).   PDF

we reparametrized the Coulomb radii for Br and I. We recommend using these new Coulomb radii (2.60 Å for Br and 2.74 Å for I) instead of the ones in the original SMD paper. The use of the SMD model with the new Coulomb radii for Br and I and the SMD values of all other parameters is called SMD18.

This document last modified on May 23, 2021 by Software Manager