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

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[bo...

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Autores principales: Chinsukserm, Kridtin, Lorpaiboon, Wanutcha, Teeraniramitr, Peerayar, Limpanuparb, Taweetham
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6861602/
https://www.ncbi.nlm.nih.gov/pubmed/31763395
http://dx.doi.org/10.1016/j.dib.2019.104738
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author Chinsukserm, Kridtin
Lorpaiboon, Wanutcha
Teeraniramitr, Peerayar
Limpanuparb, Taweetham
author_facet Chinsukserm, Kridtin
Lorpaiboon, Wanutcha
Teeraniramitr, Peerayar
Limpanuparb, Taweetham
author_sort Chinsukserm, Kridtin
collection PubMed
description 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.
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spelling pubmed-68616022019-11-22 Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane Chinsukserm, Kridtin Lorpaiboon, Wanutcha Teeraniramitr, Peerayar Limpanuparb, Taweetham Data Brief Data Article 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. Elsevier 2019-11-02 /pmc/articles/PMC6861602/ /pubmed/31763395 http://dx.doi.org/10.1016/j.dib.2019.104738 Text en © 2019 The Author(s) https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Chinsukserm, Kridtin
Lorpaiboon, Wanutcha
Teeraniramitr, Peerayar
Limpanuparb, Taweetham
Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title_full Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title_fullStr Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title_full_unstemmed Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title_short Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
title_sort geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6861602/
https://www.ncbi.nlm.nih.gov/pubmed/31763395
http://dx.doi.org/10.1016/j.dib.2019.104738
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