DOI: 10.14469/hpc/12901 Metadata

Created: 2023-07-22 08:24

Last modified: 2023-07-23 09:00

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.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
oxyhemocyanin-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	87MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	146MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-4788.272379
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/C18H28N12O2.2Cu/c1-2-22-15(21-1)33-31(34-16-23-3-4-24-16)32(35-17-25-5-6-26-17,36-18-27-7-8-28-18,37(31)13-9-19-11-29-13)38(31)14-10-20-12-30-14;;/h1-12,21-28H,(H,19,29)(H,20,30);;/q;2*+2/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	KAVYGIUNEDRRSH-UHFFFAOYSA-T
inchikey	RAWQWIGTLUEKAO-UHFFFAOYSA-M

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