DOI: 10.14469/hpc/7828 Metadata

Created: 2021-01-25 13:55

Last modified: 2021-01-25 17:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H19N/c1-12(2,13(3)4)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
inchi	InChI=1S/C7H7.C5H12N/c1-7-5-3-2-4-6-7;1-5(2)6(3)4/h2-6H,1H2;1-4H3
inchi	InChI=1S/C12H19N/c1-12(2,13(3)4)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
inchikey	MBCFMLHGGRXRFH-UHFFFAOYSA-N
inchikey	DEBJOBSQZMRNET-UHFFFAOYSA-N
inchikey	MBCFMLHGGRXRFH-UHFFFAOYSA-N

Edit