This GitHub repository contains the dataset accompanying the following manuscript:
- R. Atwi, M. Bliss, M. Makeev, N.N. Rajput. "MISPR: An automated infrastructure for high- throughput DFT and MD simulations". (2022).
The dataset includes the Nuclear Magnetic Resonance (NMR) chemical shifts, redox potentials, bond dissociation energies (BDEs), and electrostatic partial charges (ESP) computed using MISPR.
If you have any questions, you can reach the author at the following e-mail: rasha.atwi@stonybrook.edu