IRC calculations - RE reverse

DOI: 10.14469/hpc/12149 Metadata

Created: 2022-12-23 14:28

Last modified: 2022-12-23 15:00

Author: Joe I. Higham

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

IRC calculations - RE reverse

Embargo

Access code: 3z4e-2mrk

Release embargo

Files

FilenameSizeTypeDescription
Int-CuIII-C-Sulf-HOAc-Imine-RE-TS-IRCreverse.chk 57MB chemical/x-gaussian-checkpoint
Int-CuIII-C-Sulf-HOAc-Imine-RE-TS-IRCreverse.com 3KB application/x-msdos-program
Int-CuIII-C-Sulf-HOAc-Imine-RE-TS-IRCreverse.log 1MB chemical/x-gaussian-log

Member of collection / collaboration

DOIDescription
10.14469/hpc/12147 IRC

Subject Keywords

KeywordValue
inchi InChI=1S/C16H18N2O3S.C2H4O2.Cu/c1-16(2,18-11-12-7-6-10-17-15(12)19)13-8-4-5-9-14(13)22(3,20)21;1-2(3)4;/h4-11H,1-3H3,(H-,17,18,19);3H,1H3;/q2*-1;+3/p-1
inchikey UWEOPBHJVIETFO-UHFFFAOYSA-M

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