Electron Scattering Cross-Sections for Molecular Iodine (I2)

Datasets from the figures The datasets provided correspond to the theoretical calculations and numerical data generated for the following research article: A. L. García-Muñoz, N. Sisourat, Z. Mašín, O. Bramley, G. S. J. Armstrong, J. Tennyson, and T. Lafleur, "Electron Scattering Cross-Sections for Molecular Iodine" (2026). Specific files correspond to the data plotted in all the figures of the manuscript, with each file name clearly indicating the respective figure number both in XLXS and CSV formats: (Main text) Figure_01 Figure_02 Figure_03 Figure_04 Figure_05 Figure_06 Figure_07 Figure_08 Figure_09 Figure_10 Figure_11 Figure_12 Figure_13 Figure_14 Figure_15 Figure_16 (Appendix) Figure_17-SE Figure_17-SEP Figure_17-CAS10_6-12states Figure_17-CAS10_6-24states Figure_17-CAS14_8-24states Figure_17-CAS14_8-44states Figure_18-CAS10_6-12states Figure_18-CAS10_6-24states Figure_18-CAS14_8-24states Figure_18-CAS14_8-44states Figure_19-CAS10_6-12states Figure_19-CAS10_6-24states Figure_19-CAS14_8-24states Figure_19-CAS14_8-44states Figure_20 Figure_21-l4 Figure_21-l5 Figure_21-l6 Figure_22-l4 Figure_22-l5 Figure_22-l6 Figure_23 Figure_24 Figure_25-CAS Figure_25-KBJ Figure_25-sKBJ UKRmol+ inputs for the calculations up to 15 eV The inputs provided (in "UKRmol+_inputs.zip") correspond to the ones used for the theoretical calculations performed by A. L. García-Muñoz for the following research article: A. L. García-Muñoz, N. Sisourat, Z. Mašín, O. Bramley, G. S. J. Armstrong, J. Tennyson, and T. Lafleur, "Electron Scattering Cross-Sections for Molecular Iodine" (2026). Specific files correspond to the inputs used to compute the following results presented in the manuscript: total, elastic, momentum transfer and electronic excitation (neutral dissociation and ion pair formation) cross-sections up to 15 eV. The subprograms of UKRmol+ used, after a MOLPRO target calculation, are: (Target calculations: N electrons) SCATCI_INTEGRALS CONGEN* SCATCI* DENPROP (Scattering calculations: N+1 electrons) CONGEN* MPI_SCATCI* RSOLVE* TMATRX* IXSECS* EIGENP* *One input per C2v symmetry. UKRmol+ outputs for the calculations up to 15 eV The outputs provided (in "UKRmol+_outputs.zip") correspond to the ones obtained from the aforementioned inputs used by A. L. García-Muñoz for the following research article: A. L. García-Muñoz, N. Sisourat, Z. Mašín, O. Bramley, G. S. J. Armstrong, J. Tennyson, and T. Lafleur, "Electron Scattering Cross-Sections for Molecular Iodine" (2026). For each input, its corresponding output is available.