DOI: 10.14469/hpc/7844 Metadata

Created: 2021-01-28 11:31

Last modified: 2021-01-29 19:22

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	4MB	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/7855	The Stevens rearrangement: how history gives us new insights.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H17NO/c1-11(10-14)13(2,3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
inchi	InChI=1S/C7H7.C5H10NO/c1-7-5-3-2-4-6-7;1-5(4-7)6(2)3/h2-6H,1H2;4H,1-3H3
inchi	InChI=1S/C12H17NO/c1-11(10-14)13(2,3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
inchikey	XKEQNXQMMRFAMW-UHFFFAOYSA-N
inchikey	OFVJYZXDQDGNJP-UHFFFAOYSA-N
inchikey	XKEQNXQMMRFAMW-UHFFFAOYSA-N

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