____________________Dataset for "Intermolecular Coulombic decay in liquid water competes with proton transfer and non-adiabatic relaxation"____________________ Last updated: 2025-04-29 ______Contact______ * Petr Slavíček * ORCID: 0000-0002-5358-5538 * Dept. of Physical Chemistry, Faculty of Chemical Engineering, University of chemistry and Technology, Prague * Technicka 5, 166 28, Prague 6, Czech Republic ______Principal Investigator______ * Karel Bouzek * ORCID: 0000-0002-0394-0634 * Dept. of Inorganic Technology, Faculty of Chemical Technology, University of Chemistry and Technology, Prague * Technicka 5, 166 28, Prague 6, Czech Republic ______Data manager or custodian______ * Šárka Paušová * ORCID: 0000-0003-2494-1510 * Dept. of Inorganic Technology, Faculty of Chemical Technology, University of Chemistry and Technology, Prague * Technicka 5, 166 28, Prague 6, Czech Republic ______License______ *Dataset for Intermolecular Coulombic decay in liquid water competes with proton transfer and non-adiabatic relaxation © 2025 by Petr Slavíček is licensed under CC BY *license information: https://creativecommons.org/licenses/by/4.0/ ------------------------------------------------------------------------------------------------ ______About the dataset______ The dataset contains geometry files and output files of ab initio calculations and stochastic calculations to model inter-molecular coulombic decay in a large water clusters and liguid water. ______Methods of data collection______ Energy calculation were performed using QM:QM software which uses Q-Chem 5.4 code, MP2/6-311G, where 2a1 electron hole was modeled using maximum overlap method. Molecular dynamics simulation where performed using ABIN code, where energy was obtained from TeraChem, DFT/PBE/6-31++G**. ICD electron kinetic energies were computed using multi-state stochastic algorithm. ______File name structure_____ * VZx_000_111_XXXXX_Y_0000 VZx – research proposal (3 characters) 000 – order of the publication in the research proposal (3 char.) 111 – last 3 numerals of the superior indicator (3 char.) XXXXX – institution abbreviation (max. 5 char.) VSCHT - University of chemistry and technology, Prague CVUT - Czech Technical University UFCH - Institute of Physical Chemistry, Czech Academy of Sciences UK - Charles University VUT - Brno University of Technology Y – file type (1 char.): M – manuscript D – data S – supplementary information P – published version of the article 0000 – order of the files in the dataset (4 char.) * example: VZ4_028_021_VSCHT_D_0001.out ______File formats______ * xyz - text files with molecular Cartesian coordinates * dat - text files with output ICD electron kinetic energies * inp - text files with input for specified software * out - text files with output energies ______Units and abbreviations______ .xyz files: * Angstroms (Å) .dat files: * energy in electronvolts (eV) .out files: * energy in atomic units (au) * Abbreviations for methodology and terms: QM:QM - quantum mechanics:quantum mechanics VZ4_028_021_VSCHT_D_0001_v1.out - Output file from a QM:QM software for a calculation of an energy of 2a1 ionized water dimer VZ4_028_021_VSCHT_D_0002_v1.out - Output file from a QM:QM software for a calculation of an energy of doubly ionized water dimer VZ4_028_021_VSCHT_D_0003_v1.inp - Input file for a QM:QM software for a calculation of an energy of 2a1 ionized water dimer VZ4_028_021_VSCHT_D_0004_v1.inp - Input file for a QM:QM software for a calculation of an energy of doubly ionized water dimer VZ4_028_021_VSCHT_D_0005_v1.xyz - Cartesian coordinates of a water dimer VZ4_028_021_VSCHT_D_0006_v1.py - Main file for QM:QM code VZ4_028_021_VSCHT_D_0007_v1.py - File including classes for QM:QM main file VZ4_028_021_VSCHT_D_0008_v1.py - File including classes for QM:QM main file VZ4_028_021_VSCHT_D_0009_v1.dat - Output file from stochastic algorithm, where Tau=50 fs, Delta=0.3 eV/fs, N=125, D2O VZ4_028_021_VSCHT_D_0010_v1.py - Multi-scale stochastic algorithm code VZ4_028_021_VSCHT_D_0011_v1.dat - Output file from deterministic algorithm, where Tau=50 fs, D2O VZ4_028_021_VSCHT_D_0012_v1.py - Deterministic code VZ4_028_021_VSCHT_D_0013_v1.inp - Input file for a molecular dynamics simulation of a water dimer, where one the water unit is 2a1 ionized, performed in ABIN code VZ4_028_021_VSCHT_D_0014_v1.xyz - Output file from ABIN code, movie of a molecular dynamics simulation