B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans alt pi-face TS 2nd step G = -1796.669178 ( -1796.676291) IRC

DOI: 10.14469/hpc/14293 Metadata

Created: 2024-05-26 04:53

Last modified: 2024-05-26 14:03

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-22-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-22-2.log 8MB chemical/x-gaussian-log Gaussian log file
checkpoint-22.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13648 Spirocyclic azetidines, R = Me, boat conformations

Subject Keywords

KeywordValue
inchi InChI=1S/C15H18ClNO4S/c16-22(19,20)17-14(18)10-15(17)8-6-13(7-9-15)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-
inchi InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchi InChI=1S/C15H18ClNO4S/c16-22(19,20)17-14(18)10-15(17)8-6-13(7-9-15)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-
inchikey VGBHIEIQOGMOPZ-CTYIDZIISA-N
inchikey MIRWOKXWMRRMTK-UHFFFAOYSA-N
inchikey VGBHIEIQOGMOPZ-CTYIDZIISA-N

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