Datta Sopanant, Limpanuparb Taweetham
Science Division, Mahidol University International College, Mahidol University, 999 Phutthamonthon 4, Salaya, Phutthamonthon, Nakhon Pathom 73170, Thailand.
Data Brief. 2020 Mar 5;30:105386. doi: 10.1016/j.dib.2020.105386. eCollection 2020 Jun.
This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.
本文介绍了卤代苯和二甲苯的几何和能量特征的理论数据。数据是通过在6-311++G(d,p)基组上，在HF、B3LYP、MP2和CCSD理论水平下进行几何优化和频率计算获得的。总共生成了1504个卤代苯结构、3个二甲苯结构和1个苯结构，并通过Mathematica中的定制代码进行处理。量子化学计算在Q-Chem软件包中完成。本文以补充表格的形式呈现了这些化合物的几何和能量数据。还提供了原始输出文件以及与数据生成和提取相关的代码和脚本。
