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Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Electronic Structure - Modeling Properties

Publication Details

  • Authors: S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 340
  • Year: 2019
  • Journal: J. Chem. Theory Comput.

Full Citation

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness, J. Chem. Theory Comput., 2019, 15, 4591–4601. DOI: 10.1021/acs.jctc.9b00549