DFT input and output files for: A Comprehensive DFT Investigation of PVA/CA/H₃PO₄ Membrane Systems
Abstract
ORCA 6.1.1 input and output files for all DFT calculations reported in: A Comprehensive Density Functional Theory Investigation of Hydrogen Bonding, Cooperative Binding, and Grotthuss Proton Transfer in Poly(vinyl alcohol)/Citric Acid/Phosphoric Acid Membrane Systems. Includes geometry optimisation files, potential energy surface scans (gas-phase proton transfer, desorption, CalcNew3 crosslinked wet system), transition state, frequency analysis, NBO, ELF, and NEB calculations. Level of theory: B3LYP-D3BJ/6-31G, ORCA 6.1.1.
Fields of Study & Subjects
Fuel Cells and Related Materials
Membrane-based Ion Separation Techniques
Membrane Separation and Gas Transport
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 15 March 2026
- Language
- EN
- Document type
- Dataset