DOI: 10.14469/hpc/7730 Metadata

Created: 2020-12-29 15:25

Last modified: 2020-12-29 16:00

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	2MB	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	-1209.920739
inchi	InChI=1S/C6H5I.C6H5.C2I.C2/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3;1-2/h1-5H;1-5H;;
inchi	InChI=1S/C16H11I2/c1-2-18(16-11-7-4-8-12-16)14-13-17-15-9-5-3-6-10-15/h3-12,17H
inchi	InChI=1S/C6H5I.C6H5.C2I.C2/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3;1-2/h1-5H;1-5H;;
inchikey	QBFIVEIZOLFFJC-UHFFFAOYSA-N
inchikey	RZGPILDTCFQYPA-UHFFFAOYSA-N

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