DOI: 10.14469/hpc/7678 Metadata

Created: 2020-12-18 10:31

Last modified: 2021-01-05 12:48

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	11MB	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.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/7763	Branched chain isomer
References	10.14469/hpc/7766	Branched chain isomer, syn
References	10.14469/hpc/7776	Lower energy conformation

Subject Keywords

Keyword	Value
Gibbs_Energy	-1286.079175
inchi	InChI=1S/2C6H5.C4I.C2I/c2*1-2-4-6-5-3-1;1-2-3-4-5;1-2-3/h2*1-5H;;
inchi	InChI=1S/C10H6I.C8H6I/c1-2-3-9-11-10-7-5-4-6-8-10;1-2-9-8-6-4-3-5-7-8/h4-8,11H;3-7,9H
inchi	InChI=1S/2C6H5.C4I.C2I/c2*1-2-4-6-5-3-1;1-2-3-4-5;1-2-3/h2*1-5H;;
inchikey	WBXWXFSSYUXWPA-UHFFFAOYSA-N
inchikey	HFXUPRVWRIAFSO-UHFFFAOYSA-N

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