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Dataset . 2021
License: CC BY
Data sources: ZENODO
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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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QTautobase: A quantum tautomerization database

Research datakeyboard_double_arrow_right Dataset 01 Jan 2021Embargo end date: 28 Jun 2021Publisher:Zenodo
Authors: Vazquez-Salazar, Luis Itza; Meuwly, Markus;

doi: 10.5281/zenodo.4680972 , 10.5281/zenodo.4680971

QTautobase: A quantum tautomerization database

Abstract

Equilibrium structures of the tautobase(reference) optimized at the level of theory of popular quantum chemical databases (QM9,PC9 and ANI-E). The structures were generated from the SMILES structures of the original publication and then optimized using Gaussian09. For simplicity, structures are divided on type 'A' and 'B'. The database consists of 1257 pairs (2514 molecules) for each database evaluated. The format of the database is .xyz

Founding by the Swiss National Science Foundation (NCCR- MUST and Grant No. 200021-7117810)

Related Organizations
Keywords

Tautomerization, DFT, Quantum chemistry

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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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