DOI: 10.5281/zenodo.10427823
title: Data associated with the study titled "The role of micro-environments on computed vibrationally-resolved emission spectra: The case of oxazines."

description: This repository contains data associated with the study titled "The role of micro-environments on computed vibrationally-resolved emission spectra: The case of oxazines."

Folder Structure:========== /CV/ ==========/CV-bare/: Coordinates of the ground state (GS) and excited state (ES) for CV+ dye.

========== /DR/ ==========/DR-bare/DR-most-stable/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of DR+ dye.

========== /NB/ ==========/NB-bare/NB-most-stable/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of NB+ dye./NB-bare/NB-other-conformers/: Coordinates of the ground state (GS) and excited state (ES) for other conformers responsible for over 90% of the total Boltzmann weighted population of NB+ dye.

========== /Ox1/ ==========/Ox1-bare/Ox1-most-stable/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of Ox1+ dye./Ox1-bare/Ox1-other-conformers/: Coordinates of the ground state (GS) and excited state (ES) for other conformers responsible for over 90% of the total Boltzmann weighted population of Ox1+ dye.

========== /Ox4/ ==========/Ox4-bare/Ox4-most-stable/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of Ox4+ dye./Ox4-bare/Ox4-other-conformers/: Coordinates of the ground state (GS) and excited state (ES) for other conformers responsible for over 90% of the total Boltzmann weighted population of Ox4+ dye./Ox4-bare/Ox4-PCM/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of Ox4+ dye in the Polarizable Continuum Model (PCM)./Ox4-betaine/: Coordinates of the ground state (GS) and excited state (ES) for a betaine molecule aggregated to Ox4+ dye at different positions./Ox4-water-gasphase/: Coordinates of the ground state (GS) and excited state (ES) for a water molecule aggregated to Ox4+ dye at different positions as well as two water mocules aggregated to Ox4+ at postion 1./Ox4-water-PCM/: Coordinates of the ground state (GS) and excited state (ES) for a water molecule aggregated to Ox4+ dye at different positions in PCM.

========== /Ox170/ ==========/Ox170-bare/Ox170-most-stable/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of Ox170+ dye./Ox170-bare/Ox170-other-conformers/: Coordinates of the ground state (GS) and excited state (ES) for other conformers responsible for over 90% of the total Boltzmann weighted population of Ox170+ dye./Ox170-bare/Ox170-PCM/: Coordinates of the ground state (GS) and excited state (ES) for the most stable conformer of Ox170+ dye in the Polarizable Continuum Model (PCM)./Ox170-betaine/: Coordinates of the ground state (GS) and excited state (ES) for a betaine molecule aggregated to Ox170+ dye at different positions./Ox170-water-gasphase/: Coordinates of the ground state (GS) and excited state (ES) for a water molecule aggregated to Ox170+ dye at different positions as well as two water mocules aggregated to Ox170+ at postion 1./Ox170-water-PCM/: Coordinates of the ground state (GS) and excited state (ES) for a water molecule aggregated to Ox170+ dye at different positions in PCM.

Notes:For any inquiries or clarifications, please contact the creators.