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'

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***This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532***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