Computational dataset for "Cascade Mechanochemical Transformation of a Benzobarrelane Polymer: A Neighboring Repeat Unit Effect"

The dataset includes the trajectory .xyz files from ab initio steered molecular dynamics (AISMD) simulations and all the critical geometry .xyz coordinates of the dimer model system. The dataset has two major subsets detailed as follows: 1_Tetramer_Pulling_AISMD: All the tetramer pulling ab initio steered molecular dynamics (AISMD) trajectory files in .xyz format. There are 30 simulation runs. 2_Dimer_Critical_Points: All .xyz coordinates of the critical geometries of the dimer model system. Sub-folders are geometries under external forces 0.0, 0.5, 1.0, 1.5, 2.0, and 2.5 nN. The file name follows the format as "FORCE_STRUCTURE NAME.xyz." For example, "f0p5_2-reactant.xyz" is the reactant geometry under f=0.5nN external force; "f2p0_TS2-3.xyz" is the transition state structure between the 2-reactant and 3-intermediate (cis-isomer) at f=2.0nN external force.