This repository contains the data and scripts to reproduce the energy distribution analysis claculated with SITH, which is a novel method that decomposes the total electronic...
Supplementary dataset in support of the manuscript "Influence of beta-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as well as
Q-Chem 5 output files time-dependent density functional theory calculations for 23,619 small organic molecules. Each file corresponds to one molecule calculates the energies and oscillator strengths o
