Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-SVPP, IRC

DOI: 10.14469/hpc/10846 Metadata

Created: 2022-08-11 20:32

Last modified: 2022-08-12 05:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
trimer1.gjf 1KB chemical/x-gaussian-input Gaussian input file
trimer1.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10820 Unexpected Isomerization of Oxetane-Carboxylic Acids

Subject Keywords

KeywordValue
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
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)
inchikey UMXXPBDVYRSXHI-UHFFFAOYSA-N
inchikey SLGGLTLGROHIKV-FHNDMYTFSA-N
inchikey UMXXPBDVYRSXHI-UHFFFAOYSA-N

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