E_File_14 - Ch6 DFT optimised coordinates.pdf

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Open Access

Field	Value	Language
dc.contributor.author	Canfield, Peter John
dc.date.accessioned	2022-11-02T05:57:05Z
dc.date.available	2022-11-02T05:57:05Z
dc.date.issued	2022-11-02
dc.identifier.uri	https://hdl.handle.net/2123/29674
dc.description.abstract	Density-Functional Theory optimised coordinates for molecules from Thesis Chapter 6. Calculation details for all species are given along with systematic chemical names for most.	en_AU
dc.language.iso	en	en_AU
dc.rights	Creative Commons Attribution-NonCommercial 4.0	en_AU
dc.subject	DFT	en_AU
dc.subject	structures	en_AU
dc.subject	porphyrin	en_AU
dc.subject	free-base porphyrin	en_AU
dc.subject	tautomerism	en_AU
dc.title	E_File_14 - Ch6 DFT optimised coordinates.pdf	en_AU
dc.type	Dataset	en_AU
dc.subject.asrc	03 Chemical Sciences	en_AU
dc.subject.asrc	0306 Physical Chemistry (incl. Structural)	en_AU
dc.subject.asrc	0307 Theoretical and Computational Chemistry	en_AU
dc.relation.arc	DP0666378
dc.relation.arc	DP0773847
dc.relation.arc	DP150103137
dc.description.method	See Thesis chapter 6 for details.	en_AU
dc.relation.other	Research Training Program Stipend (SC1999)
dc.relation.other	Shanghai High-End Foreign Experts Grant
dc.relation.other	National Natural Science Foundation of China (NSFC; grant no. 11674212)
dc.relation.other	INTERSECT (r88)
dc.relation.other	National Computational Infrastructure (NCI, d63)
usyd.faculty	SeS faculties schools::Faculty of Science::School of Chemistry	en_AU
workflow.metadata.only	No	en_AU