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

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posted on 01.04.2021, 08:26 by Felix PlasserFelix Plasser
Research data underlying the manuscript "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"

Content (names of folders and files are given in bold face)

Computations performed on benzene, cyclobutadiene (CBD), biphenylene, and molecules 3,4,5 (Mol3, Mol4, Mol5) as defined in the text considering the singlet and triplet states. The individual folders contain the molecular coordinates (final.xyz), Gaussian input / output files (gaussian.com / gaussian.log) of NICS computations; TheoDORE output (NICS.out) with NICS eigenvalues; Q-Chem input / output (qchem.in / qchem.out) files for the vertical excitations; OpenMolcas input / output files (MOLCAS.input / molcas.log) for CASPT2 computations.

Funding

EPSRC: EP/V048686/1

History

School

  • Science

Department

  • Chemistry