Replication Data for: "Implementation of EC-RISM for ADC(2) and CC2 to Include Solvent Granularity Effects in Excited-State Energies and Gradients"

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Authors: Julia Haberhauer, Christof Hättig
Cited by: 1

Abstract

The project is concerned with interfacing EC-RISM with ADC(2) and CC2 for excitation energies and geometry optimizations in ground and excited states. The reported calculations demonstrate the feasibility and show typical results compared with the implemented method in comparison with gas phase calculations and calculations that use (only) the COSMO solvation model. The dataset contains the structures, input files, and the output files with the original data for the calculations of the ground- and excited-state energies, transition energies, and potential energy curves.

Publication details

Journal / source
Technische Universität Dortmund Eldorado (Technische Universität Dortmund)
Publication date
29 January 2026
Document type
Dataset