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Gałyńska, Marta, 2026, "Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals", https://doi.org/10.18150/HYLJMO, RepOD, V1
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This dataset contains potential energy surfaces (PESs) for the first excited Rydberg state of dimethylpiperazine (DMP). The calculations were performed using ΔSCF density functional theory in ORCA 6.1 with the aug-cc-pVDZ basis set. Two exchange–correlation functionals were used: PBE and a modified PBE0 functional with 32% Hartree–Fock exchange.
For each functional, the dataset includes optimized molecular geometries in XYZ format and the corresponding ORCA output files. The geometries sample the PES by varying the D1 and D2 dihedral angles in 10° increments. The output files document the calculation inputs, optimization procedures, and final energies.
The files are organized as follows:
xyz_delta_pbe.zip
xyz_delta_pbe0_0.32.zip
delta_pbe_outputs.zip
delta_pbe0_0.32_outputs.zip
Geometry files are named D1_D2.xyz; for example, 70_-140.xyz denotes D1 = 70° and D2 = −140° (equivalent to 220° in a 0–360° convention). The same convention is used for output files.
D1_D2.xyz
70_-140.xyz
electronic structure calculations, potential energy surface, excited state, Rydberg state, DFT
Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals Benedikt O. Birgisson; Marta Gałyńska; Hemanadhan Myneni; Elvar Ö. Jónsson; Ragnar Bjornsson; Hannes Jónsson , J. Phys. Chem. Lett. (2025) 16 (23): 5844–5854. https://doi.org/10.1021/acs.jpclett.5c01082 https://pubs.acs.org/jpclcd/article/16/23/5844/3743015/Localized-and-Delocalized-Charge-Distribution-in-a doi: https://doi.org/10.1021/acs.jpclett.5c01082
CC0 Creative Commons Zero 1.0
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