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

How to cite this Dataset

Cafiero, Mauricio and Harle, Joshua (2024): Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'. University of Reading. Dataset. https://doi.org/10.17864/1947.000532

Description

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