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ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2021
License: CC BY
Data sources: ZENODO
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Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"

Research datakeyboard_double_arrow_right Dataset 04 Oct 2021Publisher:Zenodo
Authors: Pio, Giamaria; Dong, Xiaorui; Salzano, Ernesto; Green, William H.;

doi: 10.5281/zenodo.5546781 , 10.5281/zenodo.5546782

Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"

Abstract

This repository contains the quantum calculation results associated with the paper "Automatically Generated Model for Light Alkene Combustion" by Gianmaria Pio, Xiaorui Dong, Ernesto Salzano, and William H. Green. In the alkene_qm_data.zip, files are organized according to species. For each species, CBS-QB3 calculation is stored in the 'composite' folder, frequency calculation is stored in the 'freq' folder, and scan jobs for torsional modes (if available) are stored in the 'scan_XXXX' folders.

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Keywords

alkene combustion, quantum calculation, Gaussian, butene

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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