DOI: 10.14469/hpc/1968 Metadata

Created: 2016-12-08 14:17

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
InChI	InChI=1S/4CH3.2Hg/h4*1H3;;
inchikey	HCFQFOARJLRSED-UHFFFAOYSA-N

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