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WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Research datakeyboard_double_arrow_right Dataset 12 Aug 2022 English Publisher:ZenodoFunded by:EC | SubNano
Authors: Pinheiro, Max; Zhang, Shuang; Dral, Pavlo O.; Barbatti, Mario;

doi: 10.5281/zenodo.6985376 , 10.5281/zenodo.7032333 , 10.5281/zenodo.7032334 , 10.5281/zenodo.6985377

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Abstract

This database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules. It includes several chemical properties calculated with a quantum chemical method. Details about the methodology, content, and structure of the datasets are provided in the README file included in this repository.

Related Organizations
Keywords

molecular conformations, quantum chemistry, configurational space, machine learning, density functional theory

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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!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
OpenAIRE UsageCountsDownloads provided by UsageCounts
3
Top 10%
Average
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100
110
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