Dataset for the article: Singlet and triplet excitations in C5F10O induced by electrons and photons: spectroscopy and dynamics

____________________Dataset for the article: Singlet and triplet excitations in C5F10O induced by electrons and photons: spectroscopy and dynamics____________________ Last updated: 2026-06-09DOI: 10.5281/zenodo.20527660 ______Contact______* Petr Slavíček* [e-mail]* [phone]* ORCID: 0000-0002-5358-5538* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technická 5, 166 28, Prague 6, Czech Republic ______Data manager or custodian______* Tomáš Ovad* [e-mail]* [phone]* ORCID: 0000-0001-6196-184X* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technická 5, 166 28, Prague 6, Czech Republic ______Licence______*Dataset for the article: Singlet and triplet excitations in C5F10O induced by electrons and photons: spectroscopy and dynamics by Tomáš Ovad is licensed under CC BY 4.0*licence information: https://creativecommons.org/licenses/by/4.0/------------------------------------------------------------------------------------------------______About the dataset______C5F10O (heptafluoroisopropyl(trifluoromethyl)ketone, Novec5110) was proposed as an alternative to sulfur hexafluoride for the use in gas-insulated switchgears. Here, we study the populations and dynamics of singlet and triplet electronic excited states of the molecule, by a combination of experimental (VUV photoabsorption spectroscopy, EELS spectroscopy) and theoretical calculations. This dataset contains geometries and input files for excited-states calculations (using the nuclear ensemble approach), for nonadiabatic MD simulations, calculated electron inelastic scattering cross sections in different regimes, natural transition orbitals, and experimental data. The dataset also contains Python scripts and a Jupyter notebook used for the analysis of the MD trajectories. ______Methods of data collection______For ab initio electronic structure calculations, we used several quantum chemistry software packages: Gaussian G09.D01, ORCA 6.0.1, Turbomole 7.6.1, Molpro 2012.1, and TeraChem v1.9-2019.12-dev. The electron inelastic scattering cross sections were calculated using the UKRmol+ package. The excited-state MD simulations were launched in our in-house code ABIN (available on GitHub). Molden was used to open the .molden files containing natural transition orbitals. Electron energy loss spectra were measured using a high-resolution electron spectrometer with an energy resolution of approximately 18 meV. The spectra are presented as a function of electron energy loss, corresponding to the energy transferred from the incident electron to the target molecule. VUV photoabsorption spectra were recorded at the AU-UV beamline of the ASTRID2 synchrotron facility. Absolute photoabsorption cross sections were determined from the attenuation of monochromatized synchrotron radiation transmitted through a gas-phase sample. ______Methods of data processing______The raw input files (.com, .inp, .in), geometries (.xyz), orbitals (.molden) and experimental data (.dat) are plain text files and do not require any processing. The files containing electron inelastic scattering cross sections (.dat) were further processed by broadening, using the PyNEAppLES script (available on GitHub). Finally, several Python scripts and a Jupyter notebook (included in the dataset) were used to analyze the MD trajectories. ------------------------------------------------------------------------------------------------______File name structure_____The names of the files with geometries specify the molecule ("novec5110", "butadiene") and the number of samples in the file ("1geom", "100geoms"). The names of the input files (.com, .inp, .in) describe the calculation. The files containing the EELS experimental spectra or the calculated cross sections are also labeled by the scattering conditions (i.e., "10deg_10eV" means 10 degrees and residual energy of 10 eV). ______File formats______* com = ASCII input file for Gaussian, Molpro, or TeraChem* inp = ASCII input file for Turbomole or Orca* in = ASCII input file for ABIN * dat = ASCII file with VUV or EELS experimental spectra (or calculated cross sections)* molden = ASCII file with natural transition orbital* xyz = ASCII geometry file* py = Python script* ipynb = Jupyter notebook ______SW necessary to open files______* All the files in the dataset can be opened with any text reading software, e.g., Notepad. ______Units and abbreviations______* Geometries are given in Angstrom units.* Units for calculated cross sections and experimental data (VUV, EELS) are indicated in a heading of each .dat file. ------------------------------------------------------------------------------------------------______Dataset structure and List of files______+--- EELS_spectra| +--- Cross_sections_data| | +--- butadiene_EELS_2deg_1000eV_25SS.dat| | +--- butadiene_EELS_3deg_1000eV_25SS.dat| | +--- butadiene_EELS_4deg_1000eV_25SS.dat| | +--- butadiene_EELS_5deg_1000eV_25SS.dat| | +--- butadiene_EELS_6deg_1000eV_25SS.dat| | +--- butadiene_EELS_8deg_1000eV_25SS.dat| | +--- novec5110_EELS_0deg_1000eV_25SS_noexch.dat| | +--- novec5110_EELS_0deg_10eV_25SS_noexch.dat| | +--- novec5110_EELS_0deg_40eV_25SS_noexch.dat| | +--- novec5110_EELS_10deg_1000eV_25SS_noexch.dat| | +--- novec5110_EELS_10deg_10eV_25SS_noexch.dat| | +--- novec5110_EELS_10deg_40eV_25SS_noexch.dat| | +--- novec5110_EELS_180deg_0p4eV_25SS_exch.dat| | +--- novec5110_EELS_180deg_0p4eV_25ST_exch.dat| +--- Geometries| | +--- butadiene_1geom.xyz| | +--- butadiene_opt_B3LYP_aVDZ.com| | +--- novec5110_110geoms.xyz| | +--- novec5110_1geom.xyz| +--- Turbomole_inputs| | +--- butadiene_EELS_0001_ADC2_aVDZ_25SS.inp| | +--- novec5110_EELS_0001_ADC2_aVDZ_25SS.inp| | +--- novec5110_EELS_0001_ADC2_aVDZ_25ST.inp+--- Excited_states_at_GS_minimum| +--- novec5110_1geom.xyz| +--- novec5110_ADC2_aVDZ_25SS.inp| +--- novec5110_ADC2_aVDZ_25SS_nto.molden| +--- novec5110_ADC2_aVDZ_25ST.inp| +--- novec5110_ADC2_aVDZ_25ST_nto.molden| +--- novec5110_B3LYP_6-31pgs_30SS.com| +--- novec5110_BHandHLYP_6-31pgs_15SS.com| +--- novec5110_CAM-B3LYP_6-31pgs_15SS.com| +--- novec5110_CASPT2_6-31gs_6E_5O_3SS.com| +--- novec5110_FOMO_CASCI_6-31gs_6E_5O_19ST.com| +--- novec5110_opt_B3LYP_6-31pgs.com| +--- novec5110_PBE0_6-31pgs_15SS.com| +--- novec5110_wB97XD_6-31pgs_15SS.com| +--- novec5110_wB97_6-31pgs_15SS.com| +--- novec5110_wB97_6-31pgs_15ST.com+--- Experiments| +--- novec5110_EELS_10deg_10eV_expt.dat| +--- novec5110_EELS_10deg_40eV_expt.dat| +--- novec5110_EELS_135deg_3p4eV_expt.dat| +--- novec5110_EELS_135deg_3p8eV_expt.dat| +--- novec5110_EELS_180deg_0p4eV_expt.dat| +--- novec5110_VUV_expt.dat+--- Nonadiabatic_molecular_dynamics| +--- calc_ratios.py| +--- fit_pop.py| +--- fit_products.ipynb| +--- movie_dist_ang.py| +--- novec5110_120geoms.xyz| +--- Sample_inputs| | +--- S1_input.in| | +--- S2_input.in| | +--- S3_input.in| | +--- S4_input.in| | +--- S5_input.in| | +--- S6_input.in| | +--- S7_input.in| | +--- Singlet_ORCA.inp| | +--- T2_input.in| | +--- T3_input.in| | +--- T4_input.in| | +--- T5_input.in| | +--- T6_input.in| | +--- T7_input.in| | +--- Triplet_ORCA.inp+--- Photoabsorption_spectra| +--- novec5110_1000geoms.xyz| +--- novec5110_110geoms.xyz| +--- novec5110_photoabs_0001_ADC2_aVDZ.inp| +--- novec5110_photoabs_0001_wB97_6-31pgs.com