DOI: 10.14469/hpc/10853 Metadata

Created: 2022-08-12 20:34

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
new-catalyst-IRC.log	2MB	chemical/x-gaussian-log	IRC

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-797.544157
inchi	InChI=1S/C8H12N2O5/c1-7(3-11)2-8(13)15-16-14-6-10-4-9-5-12/h4-7,11H,1-3H2/b9-4-,10-6+/t7-/m0/s1
inchi	InChI=1S/C5H8O3.C3H4N2O2/c1-4(3-6)2-5(7)8;6-2-4-1-5-3-7/h4,6H,1-3H2;1-3H,(H,4,5,6,7)/t4-;/m0./s1
inchi	InChI=1S/C5H8O3.C3H4N2O2/c6-2-4-1-5(7)8-3-4;6-2-4-1-5-3-7/h4,6H,1-3H2;1-3H,(H,4,5,6,7)/t4-;/m0./s1
inchi	InChI=1S/C5H8O3.C3H4N2O2/c1-4(3-6)2-5(7)8;6-2-4-1-5-3-7/h4,6H,1-3H2;1-3H,(H,4,5,6,7)/t4-;/m0./s1
inchikey	JTEJOEDRHXBMHS-WCCKRBBISA-N
inchikey	FWWZXNGPBGOSNS-YFXLKMHXSA-N
inchikey	OJCIIEIVWHCPGS-WCCKRBBISA-N

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