Data of article -- Exploring molecular energy landscapes by coupling DFTB potential with a tree-based stochastic algorithm: Investigation of the conformational diversity of Phthalates

# Data of article – Exploring molecular energy landscapes by coupling DFTB potential with a tree-based stochastic algorithm: Investigation of the conformational diversity of Phthalates

Data in this repository were generated using the coupling of the Iterative Global Exploration and Local Optimization (IGLOO) algorithm and Density Functional Tight Binding (DFTB) energy computation.

This coupling was applied to three different phthalates:

• DBP (dibutyl) phthalate
• BBP (benzyl butyl) phthalate
• DEHP (di(2-ethylhexyl)) phthalate

Details can be found in the article:

Milia, V.; Tarrat, N.; Zanon, C.: Cortés, J.; Rapacioli, M.

Exploring molecular energy landscapes by coupling DFTB potential with a tree-based stochastic algorithm: Investigation of the conformational diversity of Phthalates, 2023

submitted

## Data Generation

The dataset results from an exploratory study with IGLOO-DFTB coupling on DBP, BBP and DEHP molecular models.

## Data Structure Description

The dataset comprises three directories, each corresponding to:

• DBP
• BBP
• DEHP

Each directory contains a tree structure of files summarized as follows:

• DBP/[conformation_id.xyz] and DBP/energies.csv
• BBP/[conformation_id.xyz] and BBP/energies.csv
• DEHP/[conformation_id.xyz] and DEHP/energies.csv

"conformation_id.xyz" represents a structure obtained with the IGLOO/DFTB coupling and an all atoms minimization of one thousand steps.

Each folder contains an energies.csv file containing every energies associated to conformations in Hartree and the structural excitation energy associated in meV. Note that for each molecule, the lowest-energy conformation is taken as the energy zero of the structural excitation energy.