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delocalization errors

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2 results in Keywords: delocalization errors

Theoretical and Computational Chemistry

Correcting dispersion corrections with density-corrected DFT

Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, Eunji Sim

Version 2 posted 29 July 2024

542

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Organic Chemistry

Tetra-tert-butyl-s-indacene is a Bond Localized C2h Structure: Even More Bad News for B3LYP

Lucas J. Karas, Said Jalife, Renan Viesser, Joao Soares, Michael Haley, Judy Wu

Version 1 posted 14 February 2023

698

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