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Kunze L, Hansen A, Grimme S, et al. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. J Phys Chem Lett. 2021;12(35):8470-8480doi: 10.1021/acs.jpclett.1c02299.
Kunze, L., Hansen, A., Grimme, S., & Mewes, J. M. (2021). PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The journal of physical chemistry letters, 12(35), 8470-8480. https://doi.org/10.1021/acs.jpclett.1c02299
Kunze, Lukas, et al. "PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations." The journal of physical chemistry letters vol. 12,35 (2021): 8470-8480. doi: https://doi.org/10.1021/acs.jpclett.1c02299
Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. J Phys Chem Lett. 2021 Sep 09;12(35):8470-8480. doi: 10.1021/acs.jpclett.1c02299. Epub 2021 Aug 27. PMID: 34449230.
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J Phys Chem Lett. 2021 Sep 09;12(35):8470-8480. doi: 10.1021/acs.jpclett.1c02299. Epub 2021 Aug 27.

PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations.

The journal of physical chemistry letters

Lukas Kunze, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

Affiliations

  1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraßze 4, 53115 Bonn, Germany.

PMID: 34449230 DOI: 10.1021/acs.jpclett.1c02299

Abstract

The adiabatic energy gap between the lowest singlet and triplet excited states Δ

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