Limpanuparb Taweetham, Datta Sopanant, Chinsukserm Kridtin, Teeraniramitr Peerayar
Mahidol University International College, Mahidol University, Salaya, Nakhon Pathom 73170, Thailand.
Mahidol University International Demonstration School, Mahidol University, Salaya, Nakhon Pathom 73170, Thailand.
Data Brief. 2020 Mar 19;30:105442. doi: 10.1016/j.dib.2020.105442. eCollection 2020 Jun.
This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, C-C, N-N, P-P, O-O, S-S, N-P, O-S, C-N, C-P, C-O, C-S, N-O, N-S, P-O and P-S. The data is considered to be comprehensive combinations of non-metal elements in the form abcx-ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. 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, 8535 non-enantiomeric structures were produced by custom-made codes in Mathematica and Q-Chem quantum chemical package. Extracted geometric and energetic data as well as raw output files, codes and scripts associated with the data production are presented in the data repository.
本文介绍了以下主链结构的卤代旋转异构体的几何和能量特征的理论数据，包括C-C、N-N、P-P、O-O、S-S、N-P、O-S、C-N、C-P、C-O、C-S、N-O、N-S、P-O和P-S。这些数据被认为是由非金属元素以abcx-ydef形式组成的全面组合，其中a、b、c、d、e、f为卤素（氟至碘）、氢或孤对电子，x、y为碳、氮、磷、氧和硫。数据是在6-311++G(d,p)基组上，通过HF、B3LYP、MP2和CCSD理论水平的几何优化和频率计算获得的。通过Mathematica和Q-Chem量子化学软件包中的定制代码，总共生成了8535个非对映体结构。数据存储库中展示了提取的几何和能量数据以及与数据生成相关的原始输出文件、代码和脚本。
