DOI: 10.14469/hpc/10819 Metadata

Created: 2022-08-07 07:17

Last modified: 2022-08-07 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. To view IRC files, download and drop into a browser window

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Files

Filename	Size	Type	Description
checkpoint-24.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-24.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-24.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
oxetane_tot_ener.svg	95KB	image/svg+xml	IRC, total energy response
oxetane_rms_gnorm.svg	97KB	image/svg+xml	IRC, gradient norm response
oxetane_dipole.svg	92KB	image/svg+xml	IRC, dipole moment response
oxetane.gif	2MB	image/gif	IRC Animation
index.html	452	text/html	Root document, V1

Member of collection / collaboration

DOI	Description
10.14469/hpc/10820	Unexpected Isomerization of Oxetane-Carboxylic Acids

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7)
inchi	InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h4,6H,1-3H2/t4-/m0/s1
inchi	InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7)
inchikey	FSJPCGQVHNWRGI-UHFFFAOYSA-N
inchikey	KABIUZXGUVKFPX-BYPYZUCNSA-N
inchikey	FSJPCGQVHNWRGI-UHFFFAOYSA-N

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