Data · dataset · 2014

Platinum acetate blue: the DFT optimized geometries

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Supporting information for the article pubs.acs.org/doi/abs/10.1021/ic500940a. The geometries were optimized with the hybrid M06 functional and the def2-SVP basis set using GAMESS-US program. The basis set was obtained from the EMSL Basis Set Library (bse.pnl.gov/bse/portal).

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Stated by source: Chemical sciences
Inferred from text: Density functional theory 65%

Provenance · 1 source records, 10 field assertions

Source	Key	Last seen	Raw
DataCite	10.6084/m9.figshare.977867	15 d ago	JSON v1

Field	Assertion	Extractor	Evidence
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concepts[field].fos:chemical-sciences	source · DataCite	connector:datacite@1.0.0
concepts[method].local:method:dft	enrichment · DataCite	keyword-concept-rules@1.0.0	title+description (65%)
created_date	source · DataCite	connector:datacite@1.0.0
description	source · DataCite	connector:datacite@1.0.0	/data/attributes/descriptions
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publication_date	source · DataCite	connector:datacite@1.0.0	/data/attributes/dates
title	source · DataCite	connector:datacite@1.0.0	/data/attributes/titles/0/title
updated_date	source · DataCite	connector:datacite@1.0.0

Platinum acetate blue: the DFT optimized geometries

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