DOI: 10.14469/hpc/10854 Metadata

Created: 2022-08-12 20:35

Last modified: 2022-08-13 17:24

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
trimer 2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
trimer 2.log	1MB	chemical/x-gaussian-log	Gaussian log file
trimer.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-797.573427
inchi	InChI=1S/C5H8O3.C3H4N2O2/c6-5(7)1-4-2-8-3-4;6-2-4-1-5-3-7/h4H,1-3H2,(H,6,7);1-3H,(H,4,5,6,7)
inchi	InChI=1S/C8H12N2O5/c11-8-1-7-2-15(3-7)17-13-6-10-4-9-5-12-16-14-8/h4-7H,1-3H2/b10-6-
inchi	InChI=1S/C5H8O3.C3H4N2O2/c6-5(7)1-4-2-8-3-4;6-2-4-1-5-3-7/h4H,1-3H2,(H,6,7);1-3H,(H,4,5,6,7)
inchikey	ALIFFDGVVWWVTQ-POHAHGRESA-N
inchikey	RMWNDCPUNCIGPH-UHFFFAOYSA-N

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