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Part 1: Document Description
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Citation |
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Title: |
Energy data for selected dienophiles, dienes and other molecules mostly using DFT |
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Identification Number: |
doi:10.7910/DVN/26971 |
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Distributor: |
Harvard Dataverse |
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Date of Distribution: |
2014-08-08 |
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Version: |
4 |
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Bibliographic Citation: |
Miller, Jonathan, 2014, "Energy data for selected dienophiles, dienes and other molecules mostly using DFT", https://doi.org/10.7910/DVN/26971, Harvard Dataverse, V4 |
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Citation |
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Title: |
Energy data for selected dienophiles, dienes and other molecules mostly using DFT |
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Identification Number: |
doi:10.7910/DVN/26971 |
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Authoring Entity: |
Miller, Jonathan |
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Producer: |
Miller, Jonathan |
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Distributor: |
Harvard Dataverse |
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Distributor: |
Harvard Dataverse Network |
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Date of Deposit: |
2014-08-08 |
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Date of Distribution: |
2014-08-08 |
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Holdings Information: |
https://doi.org/10.7910/DVN/26971 |
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Study Scope |
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Keywords: |
Asymmetric Diels-Alder reaction, D-glucose auxiliary, HOMO, LUMO, equilibrium geometry, DFT, DFT B3LYP 6-31G**, AM1, MNDO, anthraquinones, naphthazarin, naphthazarin glucoside, silyloxy dienes, Diels-Alder, butadiene, ethylene, DMDO, cycloadduct, Hartree-Fock, global electrophilicity index, exo-anomeric effect |
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Abstract: |
Energy data, HOMO, LUMO energies, figures and example output for selected dienophiles and dienes that are involved with asymmetric Diels-Alder reactions using D-glucose-based dienes or dienophiles. Mostly determined with DFT (RB3LYP 6-31G**). Also data for other molecules/reactions and some of their chemistry reported. |
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Geographic Coverage: |
Worldwide |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Notes: |
<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a> |
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Other Study Description Materials |
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Label: |
MillerData.zip |
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Text: |
Energy data, HOMO, LUMO energies, figures and chemistry description. |
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Notes: |
application/zip |