Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
Inspired by their geometrical perfection, intrinsic beauty, and particular properties of polyhedranes, a series of carbo-cages is proposed in silico via density functional theory computations. The ins
The data generated for this article are obtained from computational quantum chemistry. The data consist of raw total molecular energies, zero-point energy-corrected molecular energies, and Gibbs energ
