A database of electrostatic calculations performed for binary metal oxides from Li2O to PoO2. Calculations run by Jessica Alderson (MChem project student at the University of Bath 2011/2012).
- "Prediction of Electron Energies in Metal Oxides" Accounts of Chemical Research 47, 364 (2014)
To run the input (.gin), the code GULP. To read the output files (.gout), any text editor.
This file is not affiliated with GULP. Feel free to use and modify, but do so at your own risk.