Name: flexible_molecules_JCP2021 Extended ID: flexible_molecules_JCP2021__Vassilev-Galindo-Fonseca-Poltavsky-Tkatchenko__DS_i23sbm1o45sj_0 Description: Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversion; and configurations of glycine as a simpler comparison molecule. All calculations were performed in FHI-aims software using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Tkatchenko-Scheffler (TS) method to account for van der Waals (vdW) interactions. The azobenzene sets contain calculations from several different MD simulations, including two long simulations initialized at 300 K; short simulations (300 steps) initialized at 300 K and shorter (.5fs) timestep; four simulations, two starting from each of cis and trans isomer, at 750 K (initialized at 3000 K); and simulations at 50 K (initialized at 300 K). The glycine isomerization set was built using one MD simulation starting from each of two different minima. Initializatin and simulation temperature were 500 K. Authors: Valentin Vassilev-Galindo Gregory Fonseca Igor Poltavsky Alexandre Tkatchenko DOI: 10.60732/71f8031b Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (48.03%) H (42.21%) N (8.44%) O (1.32%) Methods: DFT-PBE Software: FHI-aims Number of Configurations: 69,174 Number of Atoms: 1,520,162 Publication Link: https://doi.org/10.1063/5.0038516 Data Source Link: https://doi.org/10.1063/5.0038516