DOI: 10.14469/hpc/12913 Metadata

Created: 2023-07-23 10:56

Last modified: 2023-08-14 10:18

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-monomer-without-O2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
oxyhemocyanin-monomer-without-O2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/12584	Blue blood.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2319.014846
inchi	InChI=1S/3C3H4N2.Cu/c3*1-2-5-3-4-1;/h3*1-4H;/q3*-1;+3
inchi	InChI=1S/3C3H4N2.Cu/c3*1-2-5-3-4-1;/h3*1-3H,(H,4,5);/q;;;+3
inchi	InChI=1S/3C3H4N2.Cu/c3*1-2-5-3-4-1;/h3*1-4H;/q3*-1;+3
inchikey	ANKRNXMRGZWDDN-UHFFFAOYSA-N
inchikey	JCSPDLGMURJMOT-UHFFFAOYSA-N

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