How to cite this Dataset
Cafiero, Mauricio and Harle, Joshua (2023): 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'. University of Reading. Dataset. https://doi.org/10.17864/1947.000484
Description
***This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532***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: 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| Restrictions: | This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532 |
