Dataset Information

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O₂ Bond: A Key Step in Water Splitting Reactions.

ABSTRACT: A very fascinating aspect in quantum chemical research is to determine the accurate and cost-effective methods for the calculation of electronic and structural properties through a benchmark study. The current study focuses on the performance evaluation of density functional theory methods for the accurate measurement of bond dissociation energies (BDEs) of chemically important M-O₂ bonds in water splitting reactions. The BDE measurement has got noteworthy attention due to its importance in all areas of chemistry. For BDE measurements of M-O₂ bonds in five metal complexes with oxygen molecules, 14 density functionals (DFs) are chosen from seven classes of DFs with two series of mixed basis sets. A combination of pseudopotential and Pople basis sets [LANL2DZ & 6-31G(d)

SUBMITTER: Kosar N

PROVIDER: S-EPMC9348009 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Dataset Information

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O₂ Bond: A Key Step in Water Splitting Reactions.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O2 Bond: A Key Step in Water Splitting Reactions.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O₂ Bond: A Key Step in Water Splitting Reactions.