DOI: 10.14469/hpc/3267 Metadata

Created: 2017-11-14 13:45

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	53MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C14H23N2O.F.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9,16H,5-6,10H2,1-4H3,(H,15,17);;1H2
inchi	InChI=1S/C14H25FN2O2/c1-5-17(6-2)10-13(18)16(20-15-21(17)22(15)19)14-11(3)8-7-9-12(14)4/h7-9,19H,5-6,10H2,1-4H3
inchi	InChI=1S/C14H23N2O.F.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9,16H,5-6,10H2,1-4H3,(H,15,17);;1H2
inchikey	PETBBIBAHSOXGZ-UHFFFAOYSA-N
inchikey	RZOUQPGWDVFGRU-UHFFFAOYSA-N
inchikey	PETBBIBAHSOXGZ-UHFFFAOYSA-N

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