Binding energy distributions and associated optimised structures for binding of methanol-related species to water ice clusters

Datasets association with the following publication. Title: Theoretical determination of the binding energies of methanol and related species onto amorphous solid water iceAuthors: Aneesa Ahmad (1), Catherine Walsh (1), Stefan Vogt-Geisse (1,2), Gabriela Silva-Vera (2), Felix Sainsbury-Martinez (1) (1: University of Leeds, UK; 2: Universidad de Concepcion, Chile) Description of contents of all_xzy.tgy: This tar archive contains text files listing all optimised geometries of small molecules (adsorbates) bound to a 12-water-molecule ice cluster for which a binding energy was derived. Each .xyz file contains Cartesian coordinates in Angstroms. The archive contains thirteen folders, one for each species studied in this work, within which contains all .xyz files. The format of the filename is the following: [species]_w12_[number]_[site].xyz, where [species] is the species name, [number] identifies the specific water cluster, and [site] identifies a unique binding site that has been found. The binding energies for each structure are provided in a separate tar archive with the associated model identified in the same manner. System requirements for all_xzy.tgz: These are standard xyz files (the first line lists the atom count, followed by a comment line, then rows of each element in the struture and its x y z position). They can be opened and read by any text editor and inspected and plotted with any molecular visualisation software running on any operating system, for example, VMD, Avogadro, PyMOL, OVITO, JMol, or ASE GUI. Description of contents of BE_lists.tgz: This tar archive contains text files listing all individually determined binding energies for each species considered in this study. The first part of the filename indicates the species, e.g., "oh_be_list.txt" contains the binding energies in units of Kelvin for OH bound to each water ice cluster. Column 1 lists the model name (the structures for which are provided in a separate tar archive), and Column 2 lists the binding energy in Kelvin. Also listed at the bottom of each file are the arithmetric mean of the values and the associated standard deviation. The model naming convention is "[species]_w12_[number]_[site]" where [species] is the species name, [number] identifies the specific water cluster, and [site] identifies a unique binding site that has been found. Also provided in a separate tar archive are the optimised xyz structures for all models identifiable using the same naming convention. System requirements for BE_lists.tgz: All files are simple machine-readable text files which can be opened by any text editor on any operating system, or read by any code on any operating system.