DOI: 10.14469/hpc/12961 Metadata

Created: 2023-08-10 07:46

Last modified: 2023-08-14 10:17

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
oxyhemocyanin-2-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
oxyhemocyanin-2-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	139MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/12584	Blue blood.

Subject Keywords

Keyword	Value
Gibbs_Energy	-4788.264730
inchi	InChI=1S/6C3H4N2.2Cu.HO2/c6*1-2-5-3-4-1;;;1-2/h6*1-3H,(H,4,5);;;1H/q;;;;;;;+1;/p-1
inchi	InChI=1S/6C3H5N2.2Cu.O2/c6*1-2-5-3-4-1;;;1-2/h6*1-5H;;;/q;;;;;;2*+3;/p+6
inchi	InChI=1S/6C3H4N2.2Cu.HO2/c6*1-2-5-3-4-1;;;1-2/h6*1-3H,(H,4,5);;;1H/q;;;;;;;+1;/p-1
inchikey	NLUNXYXYYFQZEY-UHFFFAOYSA-T
inchikey	RAWQWIGTLUEKAO-UHFFFAOYSA-M

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