University of Reading Research Data Archive

Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'

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Complexation energies 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 with the CCSD/cc-pVDZ method unless noted. The exceptions are optimized with MP2/cc-pVDZ. Approximate complete basis set (CBS) CCSD(T) complexation energies are calculated for each compound and serve as a reference. CBS MP2 and HF complexation energies are also calculated. These benchmark values are then compared against several series of DFT methods to evaluate the effects of exact exchange and empirical dispersion on the functional's ability to replicate the CCSD(T) energies. DFT methods evaluated include: SVWN, M06L, M06, M062X, M06-2X-D3, MN15, MN12SX, BLYP, B3LYP, CAM-B3LYP, CAM-B3LYP-D3, B97XD, wB97D, PBE, LC-wHPBE, HCTH, tHCTHhyb,and BMK. All calculations performed using Gaussian 16. Raw data for manuscript "Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems.," by Harle and Cafiero.

Resource Type: Dataset
Creators: Cafiero, Mauricio ORCID logoORCID: and Harle, Joshua
Rights-holders: University of Reading, Joshua Harle (student)
Data Publisher: University of Reading
Publication Year: 2024
Data last accessed: 20 April 2024
Metadata Record URL:
Organisational units: Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Participating Organisations: University of Reading
Keywords: DFT, density functional theory, Parkinson's disease, CCSD(T), benchmark
Data Availability: OPEN


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