DOI: 10.14469/hpc/7624 Metadata

Created: 2020-12-07 06:24

Last modified: 2020-12-07 14:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Energies of PhO + CC + PhI = -306.778361 -75.879884 -529.375170 = -912.033415

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	1KB	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	-605.369213
inchi	InChI=1S/C6H5.C2I/c1-2-4-6-5-3-1;1-2-3/h1-5H;
inchi	InChI=1S/C8H6I/c1-2-9-8-6-4-3-5-7-8/h3-7,9H
inchi	InChI=1S/C6H5.C2I/c1-2-4-6-5-3-1;1-2-3/h1-5H;
inchikey	LJXRAVKKCFHKCU-UHFFFAOYSA-N
inchikey	OTYPXMLHQPNCAT-UHFFFAOYSA-N

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