Supporting information for "Interstellar Chemistry of CN Radicals on Ices: The formation of CH3CN and CH3NC and potential connection to acetamide"

This dataset contains supporting information data related to the appendix of "Interstellar Chemistry of CN Radicals on Ices: The formation of CH3CN and CH3NC and potential connection to acetamide" by J. Enrique-Romero and T. Lamberts, published in the A&A 2025.

File naming follows the appendix enumeration scheme. In each CSV file, header and notes are marked as comments with #.

Figure_A3.png shows RHF (restricted Hartree-Fock) SCF AVAS and CASPT2(12e,10o) orbitals selected for the active space in Molpro. Atomic colouring code: white for hydrogen, grey for carbon, blue for nitrogen and red for oxygen. The isosurfaces show the molecular orbitals and are colour coded according to the sign of the wave function (red for positive and blue for negative). Isovalues of the wave-function amplitudes are +/-0.05 a.u.