B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis alt pi-face , G = -1718.299128, DG = +1.6 (-1718.301739) IRC

DOI: 10.14469/hpc/14289 Metadata

Created: 2024-05-24 17:33

Last modified: 2024-05-25 16:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-21.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-21.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint-21.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 50MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13691 Spirocyclic-azetidines, R = CO2Et

Subject Keywords

KeywordValue
inchi InChI=1S/C11H16ClNO5S/c1-2-18-11(15)9-5-3-8(4-6-9)7-10(14)13-19(12,16)17/h9H,2-7H2,1H3
inchi InChI=1S/C10H16O2.CClNO3S/c1-3-12-10(11)9-6-4-8(2)5-7-9;2-7(5,6)3-1-4/h9H,2-7H2,1H3;
inchi InChI=1S/C11H16ClNO5S/c1-2-18-11(15)9-5-3-8(4-6-9)7-10(14)13-19(12,16)17/h9H,2-7H2,1H3
inchikey DZIKPNUJTBXTQM-UHFFFAOYSA-N
inchikey MFCGGPYUHSNHQA-UHFFFAOYSA-N
inchikey DZIKPNUJTBXTQM-UHFFFAOYSA-N

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