DOI: 10.14469/hpc/7792 Metadata

Created: 2021-01-11 14:54

Last modified: 2021-01-12 12:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	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.

Subject Keywords

Keyword	Value
Gibbs_Energy	-5762.283563
inchi	InChI=1S/2C6H5.2C2Br/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;;
inchi	InChI=1S/C16H10Br2/c1-3-7-11(8-4-1)17-13-15(17)14-16(13,15)18(14)12-9-5-2-6-10-12/h1-10H
inchi	InChI=1S/2C6H5.2C2Br/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;;
inchikey	QULVTXDEPJEAJY-UHFFFAOYSA-N
inchikey	KMCPYMHJCLTYFV-UHFFFAOYSA-N
inchikey	QULVTXDEPJEAJY-UHFFFAOYSA-N

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