Marc Steinmetz

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The performance of 23 density functionals, including one LDA, four GGAs, three meta-GGAs, three hybrid GGAs, eight hybrid meta-GGAs, and ten double-hybrid functionals, was investigated for the computation of activation energies of various covalent main-group single bonds by four catalysts: Pd, PdCl(-), PdCl2, and Ni (all in the singlet state). A reactant(More)
We have implemented the nuclear gradient for several range-separated hybrid density functionals in the general quantum chemistry code ORCA. To benchmark the performance, we have used a recently published set of back-corrected gas phase rotational constants, which we extended by three molecules. In our evaluation, CAM-B3LYP-D3 and ωB97X-D3 show great(More)
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