This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • Ceria(100).zip: CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(100) using the HSE06 and PBE functionals.
  • Ceria(110).zip: CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(110) using the HSE06 and PBE functionals.
  • Ceria(111).zip: CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(111) using the HSE06 and PBE functionals.
  • COgas.zip: CO molecule in gas phase optimized with HSE06 and PBE and their vibration frequencies
  • README.txt: Contains the necessary information that describes the supplied data.