Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane

Abstract

This article presents theoretical data on geometric and energetic features of halogenated compounds of ethene (CC), imine (CN), methylenephosphine (CP), iminophosphine (NP), diazene (NN), diphosphene (PP) and cyclopropane (Δ). The data were obtained from ab initio geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6–311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.

Geometric and Energetic Data from Quantum Chemical Calculations of Halobenzenes and Xylenes

“…The output files were processed by custom-made scripts and Wolfram Mathematica 12.0[4] codes to extract geometric and energetic data of all halobenzene compounds in a similar manner to our previous work. [5] Data from the three xylene compounds are provided for reference purpose and were read from IQmol 2.13 manually. [6] Table 1 List of all compounds by the number of elements bonded to carbon atoms (In total, there are 1,505 benzene and halobenzene compounds with 210 possible empirical formulas.…”

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

“…We extended our exhaustive combinatorial investigation approach [58][59][60] to all members of the three classes of compounds. The Becke three-parameter hybrid functional combined with the Lee-Yang-Parr correlation functional (B3LYP), the most popular variation of DFT, was selected for this work.…”

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls

“…We extended our exhaustive combinatorial investigation approach [58][59][60] to all members of the three classes of compounds. Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP), the most popular variation of DFT was selected for this work.…”