DOI: 10.14469/hpc/6579 Metadata

Created: 2019-12-30 07:55

Last modified: 2019-12-30 11:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	273	chemical/x-gaussian-input	Gaussian input file
gaussian.log	193KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	166KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	382	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6554	Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner?

Subject Keywords

Keyword	Value
Gibbs_Energy	-100.351481
inchi	InChI=1S/FH/h1H
inchikey	KRHYYFGTRYWZRS-UHFFFAOYSA-N

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