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
This dataset contains key characteristics about the data described in the Data Descriptor Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Contents:
Described in this work are the preparation and characterization of an extensive family of CoIII(cyclam)-oligoynyl compounds (cyclam = 1,4,8,11-tetraazacyclotetradecane) and elucidation of their electr
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
