DOI: 10.14469/hpc/7952 Metadata

Created: 2021-02-25 13:54

Last modified: 2021-02-27 16:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	635	chemical/x-gaussian-input	Gaussian input file
gaussian.log	240KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	888KB	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/7900	IRC pathways for SN2 reactions

Subject Keywords

Keyword	Value
Gibbs_Energy	-539.445241
inchi	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
inchikey	HRYZWHHZPQKTII-UHFFFAOYSA-N

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