DOI: 10.14469/hpc/15459 Metadata

Created: 2025-08-12 17:44

Last modified: 2025-08-13 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
t-butyl-4-4.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
t-butyl-4-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	55MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	234MB	chemical/x-rawbinaryarray	Raw Binary Array File
tetra-tert-butylethene-D3BJ-707.45827110_fake.log	349KB	chemical/x-gaussian-log	ORCA D4 dispersion calculations
tetra-tert-butylethene-d4-707.449415_fake.log	249KB	chemical/x-gaussian-log	ORCA D4 dispersion calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/15463	Energy decomposition analysis of hindered alkenes: Tetra-tert-butyl ethene and others.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3
inchikey	WXTSAYDLWHISDR-UHFFFAOYSA-N

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