DOI: 10.14469/hpc/10884 Metadata

Created: 2022-08-16 15:05

Last modified: 2022-08-18 09:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
oxetane-dimer-async2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
oxetane-dimer-async2.log	863KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	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	-840.819494
inchi	InChI=1S/C5H7O3.C5H9O3/c6-5(7)1-4-2-8-3-4;1-4(3-6)2-5(7)8/h4H,1-3H2;4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
inchi	InChI=1S/2C5H8O3/c6-5(7)1-4-2-8-3-4;1-4(3-6)2-5(7)8/h4H,1-3H2,(H,6,7);4H,1-3H2,(H,7,8)/t;4-/m.1/s1
inchi	InChI=1S/C5H7O3.C5H9O3/c6-5(7)1-4-2-8-3-4;1-4(3-6)2-5(7)8/h4H,1-3H2;4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
inchikey	RNJMGEVRSDVQNS-FZSMXKCYSA-N
inchikey	JILIODIRGBKPEV-FZSMXKCYSA-N

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