Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane.
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ABSTRACT: This article presents theoretical data on geometric and energetic features of halogenated compounds of ethene (C[bond, double bond]C), imine (C[bond, double bond]N), methylenephosphine (C[bond, double bond]P), iminophosphine (N[bond, double bond]P), diazene (N[bond, double bond]N), diphosphene (P[bond, double bond]P) 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.
SUBMITTER: Chinsukserm K
PROVIDER: S-EPMC6861602 | biostudies-literature |
REPOSITORIES: biostudies-literature
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