Computational Data for the Azobenzene TR-XAS Manuscript
收藏官方服务：
资源简介：
The following data are collected here: geometries of trans- and cis-azobenzene, S0, B3LYP/def2-TZVP (.xyz) rAM1/FOMO-CI surface hopping trajectories (.xyz) with 1 fs and 10 fs steps (the latter were used for the TR-XAS calculations)[the file trajs.dat lists the "1fs" trajectories in the order corresponding to trajectories 0–58 for the "10fs" trajectories] input files for the Q-Chem 6.3 and PSIXAS calculations
提供机构：
Zenodo创建时间：
2026-10-23
