Supplementary material for "Probing the photoabsorption features and electronic levels of propylene oxide: an experimental and theoretical study"
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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.
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Zenodo创建时间:
2026-01-07



