DOI: 10.14469/hpc/7457 Metadata

Created: 2020-10-03 14:10

Last modified: 2020-10-03 15:00

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	27MB	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/7440	Trimerous pericyclic reactions

Subject Keywords

Keyword	Value
Gibbs_Energy	-696.653133
inchi	InChI=1S/C18H18/c1-2-4-6-10-14-18-16-12-8-7-11-15-17(18)13-9-5-3-1/h1-18H/b2-1-,5-3-,6-4+,8-7-,13-9+,14-10-,15-11-,16-12-/t17-,18-/m1/s1
inchi	InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5+,8-6+,9-7-,10-8-,11-9-,12-10+,13-11-,14-12-,15-13+,16-14-,17-15-,18-16-,18-17-
inchi	InChI=1S/C18H18/c1-2-4-6-10-14-18-16-12-8-7-11-15-17(18)13-9-5-3-1/h1-18H/b2-1-,5-3-,6-4+,8-7-,13-9+,14-10-,15-11-,16-12-/t17-,18-/m1/s1
inchikey	STQWAGYDANTDNA-TXYNSZFHSA-N
inchikey	HMWJNFXQLPIVLT-TWYIMHLASA-N

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