遇见数据集

Supplementary material for "Probing the photoabsorption features and electronic levels of propylene oxide: an experimental and theoretical study"

收藏
Zenodo2026-01-07 更新2026-05-26 收录
官方服务:

资源简介:

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.

提供机构:
Zenodo
创建时间:
2026-01-07
二维码
社区交流群
二维码
科研交流群
商业服务