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

Arseniy Otlyotov, Andrey Moshchenkov, Luigi Cavallo, Yury Minenkov

Research output: Contribution to journalArticlepeer-review

Abstract

The new database, 16OSTM10, containing 10 conformations for each of 16 non-multireference realistic-size open-shell transition metal (OSTM) complexes has been developed. Contemporary composite density functional theory (DFT) (PBEh3c, B97-3c), semiempirical (PM6, PM7) and the methods of GFNn-xTB/FF family were examined against conventional DFT (PBE-D3(BJ), PBE0-D3(BJ), M06 and ωB97X-V) to reproduce the conformational energies. While a good performance is observed for the conventional (average Pearson correlation coefficient is ρ = 0.91) and composite DFT (average ρ = 0.93), semiempirical and force-field methods should be still used with a caution for these challenging compounds. The corresponding average ρ values are 0.53 (PM6, PM7), 0.75 (GFN1-xTB, GFN2-xTB) and 0.62 (GFN-FF). Accounting for the intramolecular dispersion interactions turned out to be crucial for 4 OSTM complexes bearing bulky substituents in the close proximity to each other. The influence of the scalar relativistic effects on the conformational energies is negligible for the considered 3d metal species.
Original languageEnglish (US)
JournalPhysical Chemistry Chemical Physics
DOIs
StatePublished - Jun 23 2022

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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