DOI: 10.14469/hpc/14628 Metadata

Created: 2024-09-21 17:12

Last modified: 2024-09-23 10:07

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-9-6-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
EHAJOM-9-6-3.log	594KB	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

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
Gibbs_Energy	-383.987142
inchi	InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,7-10H2/b2-1-
inchikey	VYQSWAIOEVYAGK-UPHRSURJSA-N

Edit