DOI: 10.14469/hpc/4116 Metadata

Created: 2018-04-25 10:16

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	67MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C27H25B2NO4/c31-27(19-21-11-3-1-4-12-21)33-29(30-20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)23-15-7-9-17-25(23)28(32)34-29/h1-18,32H,19-20,30H2
inchi	InChI=1S/C27H25B2NO4/c31-29-26-18-10-8-16-24(26)23-15-7-9-17-25(23)28(34-29,30-20-22-13-5-2-6-14-22)32-27(33-29)19-21-11-3-1-4-12-21/h1-18,31H,19-20,30H2
inchi	InChI=1S/C27H25B2NO4/c31-27(19-21-11-3-1-4-12-21)33-29(30-20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)23-15-7-9-17-25(23)28(32)34-29/h1-18,32H,19-20,30H2
inchikey	FSONFQIXYIDCJN-UHFFFAOYSA-N
inchikey	SISQSVISTIEJBE-UHFFFAOYSA-N
inchikey	FSONFQIXYIDCJN-UHFFFAOYSA-N

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