DOI: 10.14469/hpc/7472 Metadata

Created: 2020-10-09 14:51

Last modified: 2020-10-18 07:28

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	597KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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	-773.381567
inchi	InChI=1S/C20H20/c1-2-6-10-18-15-16-20-12-8-4-3-7-11-19(20)14-13-17(18)9-5-1/h1-20H/b2-1-,4-3-,9-5-,10-6-,11-7-,12-8-,14-13+,16-15+/t17-,18-,19-,20-/m1/s1
inchi	InChI=1S/C20H20/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H/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-,19-17-,20-18-,20-19-
inchi	InChI=1S/C20H20/c1-2-6-10-18-15-16-20-12-8-4-3-7-11-19(20)14-13-17(18)9-5-1/h1-20H/b2-1-,4-3-,9-5-,10-6-,11-7-,12-8-,14-13+,16-15+/t17-,18-,19-,20-/m1/s1
inchikey	SUFAUYKARBXKPW-ZHIPTZCJSA-N
inchikey	IWULRFSYPDJWLT-BFPMXLNXSA-N

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