Dataset for the article:Time-Resolved Photoelectron Spectoscopy with Mixed-Reference Spin-Flip TDDFT

____________________Dataset for the article:Time-Resolved Photoelectron Spectoscopy with Mixed-Reference Spin-Flip TDDFT____________________ Last updated: 04/30/2026DOI: [JV1] 10.5281/zenodo.19913073 ______Contact[JV2]______*Petr Slavíček*[e-mail]* [phone] *ORCID: https://orcid.org/0000-0002-5358-5538* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ______Principal Investigator______* Petr Slavíček* [e-mail]* [phone]* ORCID: https://orcid.org/0000-0002-5358-5538* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ______Data manager or custodian______*Cristina Sobrino-Fernández*[e-mail] *ORCID: https://orcid.org/0009-0003-0477-0619* [phone]* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ------------------------------------------------------------------------------------------------ ______About the dataset______We developed and tested a computational workflow for simulating time-resolved photoemission signals using mixed-reference spin-flip TDDFT combined with an extended Koopmans theorem treatment of ionization (MRSF-TDDFT/EKT). The approach provides binding energies and Dyson-orbital-based ionization intensities for transient molecular geometries at modest additional cost, making it suitable for post-processing nonadiabatic trajectory ensembles and for direct comparison with TRPES observables. Static valence- and carbon 1s-ionization benchmarks were used to assess functional dependence and identify the spectral windows where the method is reliable. The framework was then applied to ethylene and stilbene, demonstrating that MRSF-TDDFT/EKT can reproduce the main low-energy valence TRPES features and can also provide site-sensitive carbon K-edge TRXPS signatures of structural distortions such as twisting and charge polarization. The results show that the method is a practical tool for connecting nonadiabatic dynamics with experimentally measurable photoelectron spectra, while also emphasizing the need for prior validation of the relevant ionization-energy window. ______Methods of data collection______* Ab initio calculations using GAMESS-US, QCHEM v. 6.4 and ABIN ------------------------------------------------------------------------------------------------ ______File name structure_____*dyson_{functional}.dat contains the peaks for the ionization energies of the single-point spectra*reduced.xyz contains the sampled geometries employed for the NEA spectra* generic_input.inp contains the single-point input for GAMESS-US to perform the MRSF/EKT spectra*geoms.xyz contains all the optimized structures used in the single-point calculations*dyson.*.dat contain the binding energies and Dyson norms computed for the TRPES * MRSF_EKT_processor.sh is the script used for the generation of the inputs during the post-processing of the trajectories* trpes_plotter.py is the python script used for the heatmap representation. ______File formats______* All files are simple text files* .xyz extension is used for geometries* .dat is used for data* .py is a Python script* .sh is a bash script ______SW necessary to open files______* Every file was generated and can be open with any text editor. ______Units and abbreviations______* All the energies are binding energies and are in eV ------------------------------------------------------------------------------------------------______Dataset structure and List of files______Zenodo |---- Benchmark |---- Molecule |---- dyson_{functional}.dat |---- reduced.xyz |---- generic_input.inp |---- geoms.xyz |---- TRPES |---- CASPT2 |---- dyson.*.dat |---- CASSCF |---- dyson.*.dat |---- Ethylene |---- dyson.*.dat |---- generic_input.inp |---- MRSF_EKT_processor.sh |---- trpes_plotter.py