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Research Data for "3D Visualisation of chemical shielding tensors (VIST) to elucidate local and global (anti)aromaticity"

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posted on 15.01.2021, 14:33 by Felix PlasserFelix Plasser
Research data underlying the manuscript "3D Visualisation of local aromaticity and antiaromaticity using chemical shielding tensors"

Content
Molecular coordinates (coord.xyz), Gaussian input files (gaussian.com), Gaussian output files (gaussian.log), and VMD input scripts (*.vmd) for benzene, phenanthrene, cyclobutaphenanthrene, PCT (paracyclophanetetraene), 8CPP (cycloparaphenylene), norcorrole_dimer.

Funding

EPSRC: EP/V048686/1

History

School

  • Science

Department

  • Chemistry