Surface Hopping Trajectory Data of R04 & R06

a) Molecules The data reports the surface hopping trajectory data of the azaDiarylethene (aDAE) compounds R04 and R06 (click to see structural formulas). b) Surface Hopping Details Dynamics: NAMD method: trajectory surface hopping with Zhu-Nakamura algorithm in PyRAI2MD timestep: 0.5 fs total time: up to 1 ps for R06 and up to 2 ps for R04 number of trajectories: 97 trajectories each for R04 and R06 Electronic structure theory: engine: Openqp level: MRSF-TD-DTCAM-AEE/6-31G* states: three lowest singlets (S0, S1 and S2) as active states c) Data Postprocessing This dataset contains surface-hopping trajectories classified according to their photochemical outcome. Trajectories are categorized as productive (leading to formation of the closed isomer), unproductive (returning to the open isomer or forming rare side products), and still excited (remaining in an excited electronic state at the end of the simulation). R04: 45% productive/43% unproductive/11% still excited R06: 29% productive/66% unproductive/5% still excited