DOI: 10.14469/hpc/7733 Metadata

Created: 2020-12-30 06:44

Last modified: 2020-12-30 07:41

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/7734	Lower energy conformation

Subject Keywords

Keyword	Value
Gibbs_Energy	-1362.153211
inchi	InChI=1S/C6I.2C6H5.C2I/c1-2-3-4-5-6-7;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchi	InChI=1S/C12H6I.C8H6I/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;1-2-9-8-6-4-3-5-7-8/h5-7,9-10,13H;3-7,9H
inchi	InChI=1S/C6I.2C6H5.C2I/c1-2-3-4-5-6-7;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchikey	ZALPPWBXCOGKBZ-UHFFFAOYSA-N
inchikey	MXQYCUJHBJDWBD-UHFFFAOYSA-N

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