DOI: 10.14469/hpc/7693 Metadata

Created: 2020-12-21 15:38

Last modified: 2020-12-22 08:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7616	Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H5I.C6H5.C4I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H;1-5H;
inchi	InChI=1S/2C8H6I/c2*1-2-9-8-6-4-3-5-7-8/h2*3-7,9H
inchi	InChI=1S/C6H5I.C6H5.C4I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H;1-5H;
inchikey	LBDRMCALRAYJDE-UHFFFAOYSA-N
inchikey	GZJIHWDQOYLHES-UHFFFAOYSA-N
inchikey	LBDRMCALRAYJDE-UHFFFAOYSA-N

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