DOI: 10.14469/hpc/14549 Metadata

Created: 2024-08-15 09:17

Last modified: 2024-08-16 17:36

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-2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-2.log	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-2.fchk	36MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	58MB	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/14548	IRC Forward

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H10.C6H8/c1-2-4-6-8-10-9-7-5-3-1;1-2-4-6-5-3-1/h1-2H,7-10H2;1-2,5-6H,3-4H2/b2-1-;
inchi	InChI=1S/C10H11.C6H7/c1-2-4-6-8-10-9-7-5-3-1;1-2-4-6-5-3-1/h1-3H,6,8-10H2;1-5H,6H2
inchi	InChI=1S/C10H10.C6H8/c1-2-4-6-8-10-9-7-5-3-1;1-2-4-6-5-3-1/h1-2H,7-10H2;1-2,5-6H,3-4H2/b2-1-;
inchikey	AOFJFKSLRKLFSE-ODZAUARKSA-N
inchikey	GYSVUAHYCYRNMF-UHFFFAOYSA-N

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