The Minnesota Solvation Database consists of a collection of 3037 experimental free energies of solvation or transfer free energies for 790 unique solutes in 92 solvents (including water) and gas-phas
This dataset contains all the XYZ coordinates of the protonated 7-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3 N colum
Supporting Computational Data from the manuscript titled "ITI and Uranium-Arene s -Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatoria
Contents: The W4-11-GEOM database contains CCSD(T)/jul-cc-pV(6+d)Z reference geometries for all the molecules apart from the following larger 14 larger organic molecules, for which the reference geo
