DOI: 10.14469/hpc/7448 Metadata

Created: 2020-10-02 09:13

Last modified: 2020-10-03 14:16

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	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21MB	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
inchi	InChI=1S/C16H16/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1/h1-16H/b10-9-,12-11+/t13-,14-,15-,16-/m0/s1
inchi	InChI=1S/C16H16/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H/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-,16-15-
inchi	InChI=1S/C16H16/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1/h1-16H/b10-9-,12-11+/t13-,14-,15-,16-/m0/s1
inchikey	GZGKOJROOJHRRZ-BKOIENLBSA-N
inchikey	RDEIDWDSOWVJQA-WOSFXXCVSA-N
inchikey	GZGKOJROOJHRRZ-BKOIENLBSA-N

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