DOI: 10.14469/hpc/1976 Metadata

Created: 2016-12-13 13:56

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: PX0273_CHCS: "SPECTROSCOPIC STUDIES ON NATUR".

Co-author: Edward Smith

Description

Gaussian Calculation and measured 199Hg NMR spectrum

Files

Filename	Size	Type	Description
input.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	17MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Hg.mnova	333KB	chemical/x-mnova	Mestrenova dataset
Hg.mnpub	0	chemical/x-mnpub	Mestrenova signature file for Hg.mnova
Hg.zip	147KB	application/zip	Bruker dataset
Hg.mnpub	0	chemical/x-mnpub	Mestrenova signature file for Hg.zip
Hg.cdx	2KB	chemical/x-cdx	Chemdraw data
Hg.jcamp	706KB	application/octet-stream	JCAMP-DX NMR dataset
Hg.cdxml	5KB	chemical/x-cdxml	Chemdraw XML dataset
Hg.dx	706KB	chemical/x-jcamp-dx	JCAMP-DX NMR dataset
Hg.cdxml	5KB	chemical/x-cdxml	Chemdraw XML dataset
Hg.cdxml	5KB	chemical/x-cdxml	chemdraw XML file
Hg.cdxml	5KB	chemical/x-cdxml	Chemdraw XML
Hg.cdxml	5KB	chemical/x-cdxml	Chemdraw XML

Member of collection / collaboration

DOI	Description
10.14469/hpc/1975	199Hg NMR chemical shifts: a comparison between calculated and measured values

Associated DOIs

Current dataset ...	DOI	Description
References	10.1351/goldbook.C01036	IUPAC GOLD Book definition of chemical shift.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H17O.ClH.Hg/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;;/h6-9,13H,1-4H3;1H;/q;;+1/p-1
inchikey	XZYDALXOGPZGNV-UHFFFAOYSA-M

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