High-throughput Computational Screening of Hydrocarbon Molecules for Long-wavelength Infrared Imaging

This repository contains datasets associated with the paper titled "High-throughput Computational Screening of Hydrocarbon Molecules for Long-wavelength Infrared Imaging," accepted at ACS Materials Letters Journal.

Contents:

1. Optimized XYZ Coordinates: The hydrocarbon molecules' XYZ coordinates, obtained using the B3LYP functional and the 6-31g(d,p) basis set in Gaussian 16 software, used to simulate the IR spectra (including transition energies and absorption intensities) of the molecules.

2. Broadened Molar Absorptivity IR Spectra: The dataset's IR spectra, broadened using a Lorentzian band shape with a gamma (half-width at half-height) value of 5 cm⁻¹. Molecules with imaginary frequencies have been excluded.

3. Related SMILES Strings: Contains SMILES strings for these hydrocarbons.

4. NUMBERS_SMILES.csv: Provides the associated SMILES string for each numerated XYZ coordinate.

For any inquiries, please contact Dr. Maliheh Shaban Tameh at malihe.shaban@gmail.com