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. Contents of the Archive (structures.zip):- Gaussian Input Files (.com)- Cartesian Coordinates (.xyz)