IRC calculations - no TDG

DOI: 10.14469/hpc/12179 Metadata

Created: 2022-12-31 11:29

Last modified: 2022-12-31 12:00

Author: Joe I. Higham

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

IRC calculations - no TDG

Embargo

Access code: ceau-qr3d

Release embargo

Files

FilenameSizeTypeDescription
TS-S4-S5-IRC.com 2KB application/x-msdos-program
TS-S4-S5-IRC.log 1MB chemical/x-gaussian-log
TS-S4-S5-IRCreverse.com 2KB application/x-msdos-program
TS-S4-S5-IRCreverse.log 1MB chemical/x-gaussian-log
TS-S7-S8-IRC.com 3KB application/x-msdos-program
TS-S7-S8-IRC.log 1MB chemical/x-gaussian-log
TS-S7-S8-IRCreverse.com 3KB application/x-msdos-program
TS-S7-S8-IRCreverse.log 1MB chemical/x-gaussian-log

Member of collection / collaboration

DOIDescription
10.14469/hpc/12154 No TDG calculations

Subject Keywords

KeywordValue
inchi InChI=1S/C9H12N.2C2H4O2.Cu/c1-9(2,10)8-6-4-3-5-7-8;2*1-2(3)4;/h3-6H,10H2,1-2H3;1H3,(H,3,4);3H,1H3;/q;;-1;+2/p-1
inchi InChI=1S/C9H13N.C2H4O2.C2H3O2.Cu/c1-9(2,10)8-6-4-3-5-7-8;2*1-2(3)4;/h3-7H,10H2,1-2H3;1H3,(H,3,4);1H3;/q;;-2;+3/p-1
inchi InChI=1S/C9H12N.2C2H4O2.CH3O2S.Cu/c1-9(2,10)8-6-4-3-5-7-8;2*1-2(3)4;1-4(2)3;/h3-6H,10H2,1-2H3;1H3,(H,3,4);3H,1H3;1H3;/q;;-1;;+2/p-1
inchi InChI=1S/C10H15NO2S.2C2H4O2.Cu/c1-10(2,11)8-6-4-5-7-9(8)14(3,12)13;2*1-2(3)4;/h4-7H,11H2,1-3H3;1H3,(H,3,4);3H,1H3;/q;;-1;+2/p-1
inchikey VMWFQHLFJFEAED-UHFFFAOYSA-M
inchikey RCXCPRNLENCONU-UHFFFAOYSA-M
inchikey BQILRZXBXPDBEG-UHFFFAOYSA-M
inchikey XULHACIDBAVUIF-UHFFFAOYSA-M

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