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What is Benchmarking DFT for 3d Metal Hydricity about?

This study benchmarks various density functional theory (DFT) functionals against experimental data for metal hydride bond strengths in first-row transition metal complexes, focusing on their hydricity. The RI-BP86-D3(PCM)/def2-SVP functional provided accurate geometries, while PBE0-D3(PCM)/def2-TZVP yielded a mean absolute deviation of 1.4 kcal/mol for hydricity values. The findings highlight the importance of selecting appropriate DFT functionals for studying 3d transition metal catalysts in hydrogenation

Author

brito.quadro

Language

EN