DOI: 10.14469/hpc/7741 Metadata

Created: 2020-12-30 21:10

Last modified: 2020-12-31 10:50

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	964KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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.

Subject Keywords

Keyword	Value
Gibbs_Energy	-1362.170263
inchi	InChI=1S/2C6H5.2C4I/c2*1-2-4-6-5-3-1;2*1-2-3-4-5/h2*1-5H;;
inchi	InChI=1S/C20H10I2/c1-3-11-19(12-4-1)21-15-7-9-17-22(18-10-8-16-21)20-13-5-2-6-14-20/h1-6,11-14H
inchi	InChI=1S/2C6H5.2C4I/c2*1-2-4-6-5-3-1;2*1-2-3-4-5/h2*1-5H;;
inchikey	AGVHKHJGJNKJRR-UHFFFAOYSA-N
inchikey	DTITZZGKGLXCKI-UHFFFAOYSA-N

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