B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl cis G =-1788.243060 IRC

DOI: 10.14469/hpc/13677 Metadata

Created: 2024-01-22 06:45

Last modified: 2024-04-21 16:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-4.log 1MB chemical/x-gaussian-log Gaussian log file
spirocyclic-azetidines-4.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 41MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13664 Spirocyclic azetidines, R = Trifluoromethyl

Subject Keywords

KeywordValue
inchi InChI=1S/C8H11F3.CClNO3S/c1-6-2-4-7(5-3-6)8(9,10)11;2-7(5,6)3-1-4/h7H,1-5H2;
inchi InChI=1S/C9H11ClF3NO3S/c10-18(16,17)14-8(15)5-6-1-3-7(4-2-6)9(11,12)13/h7H,1-5H2
inchi InChI=1S/C8H11F3.CClNO3S/c1-6-2-4-7(5-3-6)8(9,10)11;2-7(5,6)3-1-4/h7H,1-5H2;
inchikey FHUPLSHSRWQGEI-UHFFFAOYSA-N
inchikey KTUPDMMODVUYIF-UHFFFAOYSA-N
inchikey FHUPLSHSRWQGEI-UHFFFAOYSA-N

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