Research Data for "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"

<div>Research data underlying the manuscript "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"</div><div><br></div><div><u>Content</u> <i>(names of folders and files are given in </i><b>bold face</b><i>)</i><u><br></u></div><div><br></div><div>Computations performed on <b>benzene</b>, cyclobutadiene (<b>CBD</b>), <b>biphenylene</b>, and molecules 3,4,5 (<b>Mol3</b>, <b>Mol4</b>, <b>Mol5</b>) as defined in the text considering the <b>singlet</b> and <b>triplet</b> states. The individual folders contain the molecular coordinates (<b>final.xyz</b>), Gaussian input / output files (<b>gaussian.com</b> / <b>gaussian.log</b>) of NICS computations; TheoDORE output (<b>NICS.out</b>) with NICS eigenvalues; Q-Chem input / output (<b>qchem.in</b> / <b>qchem.out</b>) files for the vertical excitations; OpenMolcas input / output files (<b>MOLCAS.input</b> / <b>molcas.log</b>) for CASPT2 computations.<br></div>