DOI: 10.14469/hpc/14572 Metadata

Created: 2024-08-19 06:20

Last modified: 2024-08-19 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-5.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-5.fchk	39MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14546	Mechanism of the Masamune-Bergman reaction

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14571	IRC forward

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H12.C6H8/c1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1/h9-10H,3-4H2,1-2H3;1-2,5-6H,3-4H2/b10-9-;
inchi	InChI=1S/C10H13.C6H7/c1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1/h7,9-10H,3-4H2,1-2H3;1-5H,6H2
inchi	InChI=1S/C10H12.C6H8/c1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1/h9-10H,3-4H2,1-2H3;1-2,5-6H,3-4H2/b10-9-;
inchikey	DYGGSEOICAZTAC-KVVVOXFISA-N
inchikey	JILIGVJHKRMRSO-UHFFFAOYSA-N
inchikey	DYGGSEOICAZTAC-KVVVOXFISA-N

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