DOI: 10.14469/hpc/10844 Metadata

Created: 2022-08-11 15:31

Last modified: 2022-08-12 06:19

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
trimer.log	603KB	chemical/x-gaussian-log	Gaussian log file
trimer.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
oxetane+2formic_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	-800.460865
inchi	InChI=1S/C7H12O7/c1-6-2-7(8)14-17-13-5-12-16-11-4-10-15-9-3-6/h4-6H,1-3H2/t6-/m0/s1
inchi	InChI=1S/C5H8O3.2CH2O2/c1-4(3-6)2-5(7)8;2*2-1-3/h4,6H,1-3H2;2*1H,(H,2,3)/t4-;;/m0../s1
inchi	InChI=1S/C5H8O3.2CH2O2/c6-5(7)1-4-2-8-3-4;2*2-1-3/h4H,1-3H2,(H,6,7);2*1H,(H,2,3)
inchi	InChI=1S/C5H8O3.2CH2O2/c1-4(3-6)2-5(7)8;2*2-1-3/h4,6H,1-3H2;2*1H,(H,2,3)/t4-;;/m0../s1
inchikey	UMXXPBDVYRSXHI-UHFFFAOYSA-N
inchikey	IMQQZHMDSACWDZ-LURJTMIESA-N
inchikey	SLGGLTLGROHIKV-FHNDMYTFSA-N

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