DOI: 10.14469/hpc/8117 Metadata

Created: 2021-04-23 06:30

Last modified: 2022-03-08 12:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
IRC_rel_ener.svg	140KB	image/svg+xml	IRC energy profile
IRC_rms_gnorm.svg	143KB	image/svg+xml	IRC gradient norm profile

Member of collection / collaboration

DOI	Description
10.14469/hpc/10193	Computational data for "A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2".

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C4H6S/c2*1-4-5(2)3/h2*2-3H3
inchi	InChI=1S/C8H12S2/c1-9(2)7-5-6-8-10(3)4/h1-4H3
inchikey	QHVGHYSSTAFRGK-UHFFFAOYSA-N
inchikey	JYLKWGMKJGWINP-UHFFFAOYSA-N
inchikey	QHVGHYSSTAFRGK-UHFFFAOYSA-N

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