DOI: 10.14469/hpc/7799 Metadata

Created: 2021-01-14 15:28

Last modified: 2021-01-15 15:24

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	122KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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	-1564.407075
inchi	InChI=1S/C6H5.C2I.CH2Cl2/c1-2-4-6-5-3-1;1-2-3;2-1-3/h1-5H;;1H2
inchi	InChI=1S/C8H6I.CH2Cl2/c1-2-9-8-6-4-3-5-7-8;2-1-3/h3-7,9H;1H2
inchi	InChI=1S/C6H5.C2I.CH2Cl2/c1-2-4-6-5-3-1;1-2-3;2-1-3/h1-5H;;1H2
inchikey	ITEASVBCPROXAL-UHFFFAOYSA-N
inchikey	VCRUWYZTRLYCRP-UHFFFAOYSA-N

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