16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods-Reference-Cited by-同舟云学术

16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods

Published:2022 Issue:28 Volume:24 Page:17314-17322
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Otlyotov Arseniy A.¹,Moshchenkov Andrey D.¹²,Cavallo Luigi³^ORCID,Minenkov Yury¹⁴

Affiliation:

1. N. N. Semenov Federal Research Center for Chemical Physics RAS, Kosygina Street 4, 119991, Moscow, Russia

2. Higher Chemical College of the Russian Academy of Sciences, Dmitry Mendeleev University of Chemical Technology of Russia, Miusskaya sq. 9, 125047, Moscow, Russia

3. KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology, Thuwal, 23955-6900, Saudi Arabia

4. Joint Institute for High Temperatures, Russian Academy of Sciences, 13-2 Izhorskaya Street, Moscow, 125412, Russia

Abstract

A new database, 16OSTM10, containing 10 conformations for each of 16 non-multireference realistic-size open-shell transition metal (OSTM) complexes has been developed.

Funder

Council on grants of the President of the Russian Federation

King Abdullah University of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01659A

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1. Low-Coordinated Titanium(III) Alkyl-Molecular and Surface-Complexes: Detailed Structure from Advanced EPR Spectroscopy

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