DOI: 10.14469/hpc/14575 Metadata

Created: 2024-08-19 14:36

Last modified: 2024-08-24 08:22

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-8.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-8.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-8.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C11H13/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,8H,1-3,6-7H2
inchi	InChI=1S/C11H13/c1-2-4-6-8-10-11-9-7-5-3-1/h1-3H,6,8-11H2/b2-1-
inchi	InChI=1S/C11H13/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,8H,1-3,6-7H2
inchikey	JVBZWSXZRRHLIQ-UHFFFAOYSA-N
inchikey	YJVYQESDEJVKMT-UPHRSURJSA-N
inchikey	JVBZWSXZRRHLIQ-UHFFFAOYSA-N

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