University of Reading Research Data Archive

Dataset supporting the article 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding'

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***This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532***

Complexation energies and structure descriptors for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+, Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized and the complexation energy calculated with sixteen DFT methods (M062X, M06, MN15, MN12SX, SVWN, BLYP, B3LYP, CAM-B3LYP, B2PLYP, B97XD, wB97D, wPHEhPHE, LC-wHPBE, tHCTHhyb, LC-wPHE-D, and BMK) as well as HF, MP2 and CCSD, each with the cc-pVDZ basis set. All calculations performed using Gaussian 16. Raw data for manuscript 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding', by Harle and Cafiero.

Resource Type: Dataset
Creators: Cafiero, Mauricio ORCID logoORCID: https://orcid.org/0000-0002-4895-1783 and Harle, Joshua
Rights-holders: University of Reading, Joshua Harle (student)
Data Publisher: University of Reading
Publication Year: 2023
Data last accessed: 6 February 2024
DOI: https://doi.org/10.17864/1947.000484
Metadata Record URL: https://researchdata.reading.ac.uk/id/eprint/484
Organisational units: Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Participating Organisations: University of Reading
Keywords: DFT, CCSD, catechols, dopamine, Parkinson's Disease, quantum chemistry
Rights:
Data Availability: RESTRICTED
Restrictions: This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532

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