IRC calculations - 5-coord CH act forward

DOI: 10.14469/hpc/12150 Metadata

Created: 2022-12-23 14:30

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 - 5-coord CH act forward

Embargo

Access code: dmyw-9fg9

Release embargo

Files

FilenameSizeTypeDescription
Int-CuII-OAc-HOAc-Imine-CH-InnerTS-IRC.chk 63MB chemical/x-gaussian-checkpoint
Int-CuII-OAc-HOAc-Imine-CH-InnerTS-IRC.com 3KB application/x-msdos-program
Int-CuII-OAc-HOAc-Imine-CH-InnerTS-IRC.log 1MB chemical/x-gaussian-log

Member of collection / collaboration

DOIDescription
10.14469/hpc/12147 IRC

Subject Keywords

KeywordValue
inchi InChI=1S/C15H15N2O.2C2H4O2.Cu/c1-15(2,13-8-4-3-5-9-13)17-11-12-7-6-10-16-14(12)18;2*1-2(3)4;/h3-8,10-11H,1-2H3,(H-,16,17,18);1H3,(H,3,4);3H,1H3;/q-1;;-1;+3/p-1
inchikey SPFSSELCAHSGLK-UHFFFAOYSA-M

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