The Entropic Barrier around the Conical Intersection Seam

This archive contains all data and analysis scripts associated with the study “The Entropy Barrier around the Conical Intersection Seam”. It includes complete SHARC molecular dynamics trajectories for protonated methanimine (CH2NH2+) in the first excited singlet state, corresponding input files, keystroke files. The electronic structure was computed with OpenMolcas at the CAS(2,2)/p-VDZ level of theory. In addition, all Python scripts used for post-processing, free-energy analysis, and visualization of the results are provided to ensure full reproducibility of the reported findings.