DOI: 10.14469/hpc/7778 Metadata

Created: 2021-01-07 09:03

Last modified: 2021-01-07 10:00

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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/7773	Transition state

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8I.C6H5I.C6H5/c1-3-4-5-8(2)6-7-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h;1-5H;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/C8I.C6H5I.C6H5/c1-3-4-5-8(2)6-7-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h;1-5H;1-5H
inchikey	BJIDXQXBYHVRTE-UHFFFAOYSA-N
inchikey	ZALPPWBXCOGKBZ-UHFFFAOYSA-N
inchikey	BJIDXQXBYHVRTE-UHFFFAOYSA-N

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