B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G = -1490.350932, DG = 1.75 (~95:5) => 2nd step IRC

DOI: 10.14469/hpc/13667 Metadata

Created: 2024-01-20 07:25

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-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-7.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 33MB 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/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+
inchi InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3
inchi InChI=1S/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+
inchikey NDXSWLSEJISKEF-OTSSQURYSA-N
inchikey AUQWLSCDMYGZGQ-UHFFFAOYSA-N
inchikey NDXSWLSEJISKEF-OTSSQURYSA-N

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