Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane
Abstract:<p>This
article presents theoretical data on geometric and energetic features of halogenated
compounds of cyclopropane (∆) and ethene (C=C), imine (C=N),
methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene
(P=P). The data were obtained from <i>ab
initio</i> 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.… Show more
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