DOI: 10.14469/hpc/7712 Metadata

Created: 2020-12-23 10:35

Last modified: 2020-12-23 11:33

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	244KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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	-751.320309
inchi	InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3
inchi	InChI=1S/C4H8I2/c1-5-3-4-6-2/h5-6H,1-2H3
inchi	InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3
inchikey	XQQHVUMTGYNPGN-UHFFFAOYSA-N
inchikey	UUXBNPMFTRKMBL-UHFFFAOYSA-N

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