E_File_14 - Ch6 DFT optimised coordinates.pdf

Access status:

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
dc.language.iso	en	en
dc.rights	Creative Commons Attribution-NonCommercial 4.0	en
dc.subject	DFT	en
dc.subject	structures	en
dc.subject	porphyrin	en
dc.subject	free-base porphyrin	en
dc.subject	tautomerism	en
dc.title	E_File_14 - Ch6 DFT optimised coordinates.pdf	en
dc.type	Dataset	en
dc.subject.asrc	03 Chemical Sciences	en
dc.subject.asrc	0306 Physical Chemistry (incl. Structural)	en
dc.subject.asrc	0307 Theoretical and Computational Chemistry	en
dc.relation.arc	DP0666378
dc.relation.arc	DP0773847
dc.relation.arc	DP150103137
dc.description.method	See Thesis chapter 6 for details.	en
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
workflow.metadata.only	No	en