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<p>Previously, we introduced DFT-D3(BJ) variants of the B97M-V, ωB97X-V and
ωB97M-V functionals and assessed them for the GMTKN55 database [Najibi and Go-
erigk, <i>J Chem. Theory Comput.</i> <b>2018</b>, <i>14</i>, 5725]. In this study, we present DFT-D4
damping parameters to build the DFT-D4 counterparts of these functionals and assess
these in comparison. We extend our analysis beyond GMTKN55 and especially turn
our attention to enzymatically catalysed and metal-organic reactions. We find that
B97M-D4 is now the second-best performing meta-GGA functional for the GMTKN55
database and it can provide noticeably better organometallic reaction energies com-
pared to B97M-D3(BJ). Moreover, the aforementioned DFT-D3(BJ) based functionals
have not been thoroughly assessed for geometries and herein we close this gap by
analysing geometries of noncovalently bound dimers and trimers, peptide conformers,
water hexamers and transition-metal complexes. We find that several of the B97(M)-
based methods—particularly the DFT-D4 versions—surpass the accuracy of previously
studied methods for peptide conformer, water hexamer, and transition-metal complex geometries, making them safe-to-use, cost-efficient alternatives to the original methods.
The DFT-D4 variants can be easily used with ORCA4.1 and above. </p>
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