DOI: 10.14469/hpc/3262 Metadata

Created: 2017-11-14 07:27

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/C12H18N2O.FH.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9H,3-4,10H2,1-2H3,(H,13,15);1H;1H2
inchi	InChI=1S/C12H21FN2O2/c1-3-15(4-2)10-12(17(18-13)19-16)14-11-8-6-5-7-9-11/h5-9,14,16H,3-4,10H2,1-2H3
inchi	InChI=1S/C12H18N2O.FH.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9H,3-4,10H2,1-2H3,(H,13,15);1H;1H2
inchikey	PEQNAHJRZYEBEY-UHFFFAOYSA-N
inchikey	CDPLQHDICKGKJG-UHFFFAOYSA-N
inchikey	PEQNAHJRZYEBEY-UHFFFAOYSA-N

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