DOI: 10.14469/hpc/9935 Metadata

Created: 2021-11-09 16:17

Last modified: 2021-11-11 09:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-7-3-2-3-2-2-12-2-2-2-4.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-12-2-2-2-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/9936	Associated product, G = -1208.272987

Subject Keywords

Keyword	Value
Gibbs_Energy	-736.634897
inchi	InChI=1S/C17H24O/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,6-11H2,1-3H3/t12-,13+,14-,17-
inchikey	AZPHWPBYIOPRBM-ZZNDEYBLSA-N

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