Density functional theory calculation of the Renner–Teller effect in NCO : Preliminary assessment of exact exchange energy on the accuracy of the Renner coefficient

Assessment of DFT methods through analysis of the Renner–Teller effect (RTE) in the state of the NCO radical was completed. Our results suggest that the amount of exact exchange at long range is important for an accurate description of the RTE in NCO. DFT functionals from the B3LYP, PBE, TPSS, M06,...

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Veröffentlicht in:	International journal of quantum chemistry 2021-12, Vol.121 (23)
Hauptverfasser:	Kashinski, David O., Radziewicz, Tyler J., Suarez, Matthew G., Stephens, Constantine C., Byrd, Edward F. C.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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