The upload contains theoretical calculation files for adsorption energies for different fragments. Separate folder is created for each fragment. In each folder contains "geoopt" folder for different adsorption geometries and "interaction_energy" for the calculation of adsorption energy for most stable configuration.
The folder Mass_spectrum_data contains three files
1) "FEBiMS-data" collected during FEBID
2) "gas-phase-empa" for the high energy electron impact mass spectra for energies 2, 5, 10, 20, 30keV.
3) "gas-phase-prague" contains mass spectrum collectedfor electron energies from 0 to 80eV in steps of 0.5eV.

The data used for molecular dynamics simulations can be found in the record below
https://zenodo.org/records/15043934.