DOI: 10.14469/hpc/6517 Metadata

Created: 2019-12-21 13:16

Last modified: 2019-12-21 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	49MB	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/F.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28-
inchi	InChI=1S/FH8O20Si8/c2-22-10-23(3)13-25(5)14-24(4,11-22)16-28(8)1-20(29(1,9,19-25)21(1)28)27(1,7,15-23)17-26(6,12-22)18-28/h2-9H/t22-,23+,24-,25+,26+
inchi	InChI=1S/F.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28-
inchikey	NWDIAFKPGPZXPU-IOAMGIDXSA-N
inchikey	XLDAHMIYNXKVMA-WGSPSOMMSA-N
inchikey	NWDIAFKPGPZXPU-IOAMGIDXSA-N

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