DOI: 10.14469/hpc/7592 Metadata

Created: 2020-11-29 14:24

Last modified: 2020-12-26 13:11

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	506KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	750	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	-336.547139
inchi	InChI=1S/CH3I/c1-2/h1H3
inchikey	INQOMBQAUSQDDS-UHFFFAOYSA-N

Edit