Data for "Assessment of explicit and implicit solvation models for linear and nonlinear optical properties of para-nitroaniline in three different solvents"

Molecular dynamics trajectories, extracted snapshots, and IEF-PCM-optimized reference geometries of pNA employed in the calculations reported in the manuscript published in The Journal of Physical Chemistry B (2026). The reference structures were used for least-squares reorientation and superposition of the pNA geometries in individual MD snapshots prior to the evaluation of investigated properties.Full author list:Tomáš Hrivnák* and Heribert ReisTitle:Assessment of explicit and implicit solvation models for linear and nonlinear optical properties of para-nitroaniline in three different solventsAffiliations:Tomáš Hrivnák, IT4Innovations, VSB − Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava Poruba, Czech RepublicTomáš Hrivnák, Polymer Institute, Slovak Academy of Sciences, Dúbravská cesta 9, 845 41 Bratislava, SlovakiaHeribert Reis, Institute of Chemical Biology, National Hellenic Research Foundation (NHRF), Vassileos Constantinou Ave 48th, 116 35 Athens, GreeceCorresponding authors:Tomáš Hrivnák, E-mail: [e-mail]