Ph-cho-Stevens, TS1, 1,2 with retention "forbidden", RHF, Def2-SVP, G = -596.755086, DG = 48.2, IRC

DOI: 10.14469/hpc/7844 Metadata

Created: 2021-01-28 11:31

Last modified: 2021-01-29 19:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7855 The Stevens rearrangement: how history gives us new insights.

Subject Keywords

KeywordValue
inchi InChI=1S/C12H17NO/c1-11(10-14)13(2,3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
inchi InChI=1S/C7H7.C5H10NO/c1-7-5-3-2-4-6-7;1-5(4-7)6(2)3/h2-6H,1H2;4H,1-3H3
inchi InChI=1S/C12H17NO/c1-11(10-14)13(2,3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
inchikey XKEQNXQMMRFAMW-UHFFFAOYSA-N
inchikey OFVJYZXDQDGNJP-UHFFFAOYSA-N
inchikey XKEQNXQMMRFAMW-UHFFFAOYSA-N

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