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

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.

本数据集包含四种儿茶酚类化合物（儿茶酚、二硝基儿茶酚、多巴胺以及3,4-二羟基苯乙酸(DOPAC)）与八种抗衡分子：Mg(EDA)₂(H₂O)²+、Zn(EDA)₂(H₂O)²+、甲胺、甲醇、苯、吲哚、异丁烷、甲硫醇所形成配合物的结合能。除特殊标注外，所有配合物均采用CCSD/cc-pVDZ方法进行结构优化；未特别说明的例外情况采用MP2/cc-pVDZ方法优化。为所有化合物计算近似完全基组（Complete Basis Set, CBS）水平下的CCSD(T)结合能作为参考基准，同时还计算了CBS水平下MP2及HF方法的结合能。随后将上述基准值与多组密度泛函理论（DFT）方法的计算结果进行对比，以评估精确交换项和经验色散校正对泛函复现CCSD(T)能量的能力的影响。本次评估的DFT方法包括：SVWN、M06L、M06、M062X、M06-2X-D3、MN15、MN12SX、BLYP、B3LYP、CAM-B3LYP、CAM-B3LYP-D3、B97XD、wB97D、PBE、LC-wHPBE、HCTH、tHCTHhyb以及BMK。所有计算均通过Gaussian 16程序完成。本数据集为Harle与Cafiero所著论文《Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems.》中的原始数据。

搜集汇总

背景与挑战

背景概述

该数据集提供了四种儿茶酚与八种反分子复合能量的详细计算结果，包括CCSD(T)、MP2和HF方法的基准值，并比较了多种DFT方法的性能，用于评估精确交换和经验分散对功能性能的影响。