DOI: 10.14469/hpc/8200 Metadata

Created: 2021-05-12 07:29

Last modified: 2021-05-13 17:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	35MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	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	-4039.623480
inchi	InChI=1S/2C9H10BN6.2Fe.N2/c2*1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;;;1-2/h2*1-6,10-13H;;;/q;;2*+1;-2
inchi	InChI=1S/2C9H13BN6.2Fe.N2/c2*1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;;;1-2/h2*1-13H;;;/q;;2*+1;-2
inchikey	XZIAPAOJSQXZQV-UHFFFAOYSA-N
inchikey	JICBJBJDVXGALX-UHFFFAOYSA-N
inchikey	XZIAPAOJSQXZQV-UHFFFAOYSA-N

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