DOI: 10.14469/hpc/7769 Metadata

Created: 2021-01-04 11:37

Last modified: 2021-01-05 10:07

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	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
Gibbs_Energy	-1438.214217
inchi	InChI=1S/C8I.2C6H5.C2I/c1-2-3-4-5-6-7-8-9;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchi	InChI=1S/C14H6I.C8H6I/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;1-2-9-8-6-4-3-5-7-8/h7-9,11-12,15H;3-7,9H
inchi	InChI=1S/C8I.2C6H5.C2I/c1-2-3-4-5-6-7-8-9;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchikey	ZDCBDXBJSDTXQP-UHFFFAOYSA-N
inchikey	FOTOPXMXZHWCQP-UHFFFAOYSA-N

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