DOI: 10.14469/hpc/14620 Metadata

Created: 2024-09-18 11:56

Last modified: 2024-09-23 10:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
EHAJOM-9-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
EHAJOM-9-2.log	391KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14632	Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high?

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-4,7-8H2
inchi	InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,7-10H2/b2-1-
inchi	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-4,7-8H2
inchikey	LDFSLPFPIOHMKJ-UHFFFAOYSA-N
inchikey	VYQSWAIOEVYAGK-UPHRSURJSA-N
inchikey	LDFSLPFPIOHMKJ-UHFFFAOYSA-N

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