DOI: 10.14469/hpc/6529 Metadata

Created: 2019-12-22 20:15

Last modified: 2019-12-26 07:20

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	51MB	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
Gibbs_Energy	-3916.039174
inchi	InChI=1S/FH9O20Si8/c1-22(2)11-24(5)15-26(7)13-23(3,4)14-27(8)16-25(6,12-22)18-28(9,17-24)21-29(10,19-26)20-27/h2-10H/t22-,24+,25-,26-,27+,28-,29+
inchi	InChI=1S/FH9O20Si8/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/h2-9,20H/t22-,23+,24-,25+,26+/m1/s1
inchi	InChI=1S/FH9O20Si8/c1-22(2)11-24(5)15-26(7)13-23(3,4)14-27(8)16-25(6,12-22)18-28(9,17-24)21-29(10,19-26)20-27/h2-10H/t22-,24+,25-,26-,27+,28-,29+
inchikey	FLRYWUOMJXEARM-NRWDCXGPSA-N
inchikey	YBAVAMDACVPYRQ-RWSHLTDVSA-N

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