DOI: 10.14469/hpc/3264 Metadata

Created: 2017-11-14 07:28

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	40MB	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/C12H19N2O.F.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2
inchi	InChI=1S/C12H21FN2O2/c1-3-15(4-2)10-12(16)14(11-8-6-5-7-9-11)18-13-19(15)20(13)17/h5-9,17H,3-4,10H2,1-2H3
inchi	InChI=1S/C12H19N2O.F.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2
inchikey	VYNGHXXUWWTBTF-UHFFFAOYSA-N
inchikey	ZWNRIHCVVZVOGA-UHFFFAOYSA-N
inchikey	VYNGHXXUWWTBTF-UHFFFAOYSA-N

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