B3LYP/Def2-TZVPP, GD3BJ, TS chair , cis alt pi-face from CO2Et structure TS ==> 2nd step G=-1718.296019

DOI: 10.14469/hpc/14290 Metadata

Created: 2024-05-24 21:02

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
spirocyclic-azetidines-CO2Et-alt-pi-face-cis-2-6-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-CO2Et-alt-pi-face-cis-2-6-4.log 632KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB 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
Gibbs_Energy -1718.296018
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

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