DOI: 10.14469/hpc/7798 Metadata

Created: 2021-01-14 15:28

Last modified: 2021-02-19 10:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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	-1564.345413
inchi	InChI=1S/C6H5I.C2H.CHCl2/c7-6-4-2-1-3-5-6;1-2;2-1-3/h1-5H;1H;1H
inchi	InChI=1S/C8H7I.CHCl2/c1-2-9-8-6-4-3-5-7-8;2-1-3/h2-7,9H;1H
inchi	InChI=1S/C6H5I.C2H.CHCl2/c7-6-4-2-1-3-5-6;1-2;2-1-3/h1-5H;1H;1H
inchikey	IRPFAQRJYHQGNT-UHFFFAOYSA-N
inchikey	NQNVKLXJUAWZBB-UHFFFAOYSA-N

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