Classical simulations of real molecules require realistic nonbonded interactions between constituent atoms, which have traditionally been adjusted for good agreement with liquid properties and copied
In this work, we performed a comprehensive benchmark study for the ground state of five small- and medium-sized platinum derivatives, PtH, PtCl, [PtCl4]2–, [Pt(NH3)4]2+, and cis-[Pt(NH3)2Cl2], in the
This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced
