A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules.

@article{Loos2020AMS,
  title={A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules.},
  author={Pierre-François Loos and Filippo Lipparini and Martial Boggio-Pasqua and Anthony Scemama and Denis Jacquemin},
  journal={Journal of chemical theory and computation},
  year={2020}
}
  • Pierre-François Loos, Filippo Lipparini, +2 authors Denis Jacquemin
  • Published 2020
  • Medicine, Physics, Chemistry
  • Journal of chemical theory and computation
  • Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [J. Chem. Theory Comput. 14 (2018) 4360-4379], we present here highly-accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine… CONTINUE READING

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