B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt trans G = -1643.033401 2nd step G = -1643.032980 IRC

DOI: 10.14469/hpc/13678 Metadata

Created: 2024-01-22 12:56

Last modified: 2024-02-01 14:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-18-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-18-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 26MB 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/13647 Spirocyclic-azetidines, R = COEt

Subject Keywords

KeywordValue
inchi InChI=1S/C11H16ClNO4S/c1-2-9(14)8-3-5-11(6-4-8)7-10(15)13(11)18(12,16)17/h8H,2-7H2,1H3/t8-,11-
inchi InChI=1S/C11H16ClNO4S/c1-2-10(14)9-5-3-8(4-6-9)7-11(15)13-18(12,16)17/h9H,2-7H2,1H3
inchi InChI=1S/C11H16ClNO4S/c1-2-9(14)8-3-5-11(6-4-8)7-10(15)13(11)18(12,16)17/h8H,2-7H2,1H3/t8-,11-
inchikey XQKPDSXQTXLKNC-JLIMDTESSA-N
inchikey SCVZAVZKGQRYGU-UHFFFAOYSA-N
inchikey XQKPDSXQTXLKNC-JLIMDTESSA-N

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