DOI: 10.14469/hpc/7441 Metadata

Created: 2020-09-30 15:58

Last modified: 2020-09-30 16:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	665KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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	-464.291841
inchi	InChI=1S/C12H12/c1-2-4-6-8-12-10-9-11(12)7-5-3-1/h1-12H/b3-1+,4-2?,7-5-,8-6+/t11-,12-/m1/s1
inchi	InChI=1S/C12H12/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H/b2-1-,3-1+,4-2+,5-3+,6-4?,7-5-,8-6-,9-7?,10-8?,11-9-,12-10-,12-11+
inchi	InChI=1S/C12H12/c1-2-4-6-8-12-10-9-11(12)7-5-3-1/h1-12H/b3-1+,4-2?,7-5-,8-6+/t11-,12-/m1/s1
inchikey	KWULAWFQRPFWEH-ZXAALMCPSA-N
inchikey	WLSSMCKQCWBRFD-RRVGRYKYSA-N

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