Dataset for Publication: Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen- based heterocycles

This dataset contains the files required to reproduce the nonadiabatic dynamics of tetraphenylpyrazine (TePP) and tetraphenylpyrrole (TPP). For each system, the dataset includes the initial nuclear positions and velocities generated from the Wigner distribution (initconds_TePP, initconds_TPP), the nuclear trajectories used to compute the GUED spectra (trajs_TePP, trajs_TPP), and the vibrational frequency calculations provided as Molden files (freqs_TePP.molden, freqs_TPP.molden), obtained at the B3LYP/6‑31G(d,p) level of theory. The accompanying Supporting Information (PDF) contains reference geometries of TePP and TPP (Section S1), convergence tests with respect to the trajectory ensemble size (Section S2), analysis of dihedral angle evolution (Section S3), additional details on plot construction (Section S4), normal mode analysis (Section S5), and representative hopping geometries (Section S6).