Supporting Data: A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt–Braverman/[1, 5]-H Shift of Ene-diallenes

Supporting Data for the manuscript: A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt–Braverman/[1, 5]-H Shift of Ene-diallenes heat.tar.xz -- contains electronic ground state calculations, reaction path modelling (including FOD analysis), and all chemical kinetics calculations light.tar.xz -- contains excited electronic state calculations performed with TD-DFT and spin-flip TD-DFT, including NTOs multireference.tar.xz -- contains excited electronic state calculations performed with SA-CASSCF and MS-CASPT2