Computational Data for "Extended Global Area Search algorithm for unimolecular reactions and multi-step conformational transitions"

This dataset provides the computational structural data for "Extended Global Area Search algorithm for unimolecular reactions and multi-step conformational transitions". It contains the equilibrium structures obtained via the extended GLAS method for two distinct molecular systems: alanine dipeptide and the Cope rearrangement of 3-methyl-1,5-hexadiene. For each system, two distinct explorations with high and low maximum target energies were performed. The resulting structures are provided in their respective directories. The alanine dipeptide structures are labeled in accordance with Figure S1 in the Supporting Information. The structures for the Cope rearrangement are sequentially labeled in the order they were identified during the search. Furthrmore, for structures explicitly discussed in the manuscript, their corresponding names are provided in parentheses. Contents of the Archive (structures.zip):- Gaussian Input Files (.com)- Cartesian Coordinates (.xyz)