Data associated with the study titled "The role of micro-environments on computed vibrationally-resolved emission spectra: The case of oxazines."

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:
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