Supplementary material for "Probing the photoabsorption features and electronic levels of propylene oxide: an experimental and theoretical study"
Abstract
Photoabsorption cross section for propylene oxide in the 6.0–10.8 eV range are included as obtained experimentally and by theoretical approximation. Experimental spectrum Vertical approximation based in the TDDFT/CAMB3LYP/aug-cc-pVQZ calculation Ground state frequencies (in cm‐1) of propylene oxide and propylene oxide cation Calculated vertical excitation energies (in eV) and oscillator strengths (f0) obtained at TDDFT/CAMB3LYP/aug-cc-pVQZ, TDDFT/CAMB3LYP/aug-cc-pVTZ, TDDFT/B3LYP/aug-cc-pVTZ levels of theory.
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 7 January 2026