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- W4234339767 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. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>" @default.
- W4234339767 created "2022-05-12" @default.
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- W4234339767 date "2019-10-02" @default.
- W4234339767 modified "2023-09-23" @default.
- W4234339767 title "Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane" @default.
- W4234339767 doi "https://doi.org/10.26434/chemrxiv.9895874.v2" @default.
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