DOI: 10.14469/hpc/9983 Metadata

Created: 2021-11-26 14:38

Last modified: 2021-11-26 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
10.2210_pdb3RY2_pdb_biotin3.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
10.2210_pdb3RY2_pdb_biotin3.log	87KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	264MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H16N2O3S.2C9H9N.C7H8O.C3H8O.2C2H6O/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;2*1-7-6-10-9-5-3-2-4-8(7)9;1-6-2-4-7(8)5-3-6;1-3(2)4;2*1-2-3/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);2*2-6,10H,1H3;2-5,8H,1H3;3-4H,1-2H3;2*3H,2H2,1H3/t6-,7-,9-;;;;;;/m0....../s1
inchikey	ZWEHOAYJMFAGGI-OCNQJXNKSA-N

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