DOI: 10.14469/hpc/14555 Metadata

Created: 2024-08-17 06:52

Last modified: 2024-08-17 17:33

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-4.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-4.log	361KB	chemical/x-gaussian-log	Gaussian log file
checkpoint-4.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	25MB	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/14556	IRC Forward

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h5-6H,3-4H2,1-2H3
inchi	InChI=1S/C10H12/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-4H2,1-2H3/b10-9-
inchi	InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h5-6H,3-4H2,1-2H3
inchikey	ODYIKHWFFAUSLB-UHFFFAOYSA-N
inchikey	KTKOCHUTDJYUSL-KTKRTIGZSA-N
inchikey	ODYIKHWFFAUSLB-UHFFFAOYSA-N

Edit