Functional Screening

DOI: 10.14469/hpc/12181 Metadata

Created: 2023-01-02 13:13

Last modified: 2023-01-02 14:00

Author: Joe I. Higham

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Functional Screening

Embargo

Access code: 5eht-tdwc

Release embargo

Files

FilenameSizeTypeDescription
Int-S4-B3LYP.com 2KB application/x-msdos-program
Int-S4-B3LYP.log 1MB chemical/x-gaussian-log
Int-S4-M06-L.com 2KB application/x-msdos-program
Int-S4-M06-L.log 2MB chemical/x-gaussian-log
Int-S4-PEB0.com 2KB application/x-msdos-program
Int-S4-PEB0.log 1MB chemical/x-gaussian-log
Int-S7-B3LYP.com 3KB application/x-msdos-program
Int-S7-B3LYP.log 2MB chemical/x-gaussian-log
Int-S7-M06-L.com 3KB application/x-msdos-program
Int-S7-M06-L.log 2MB chemical/x-gaussian-log
Int-S7-PEB0.com 3KB application/x-msdos-program
Int-S7-PEB0.log 2MB chemical/x-gaussian-log
TS-S4-S5-B3LYP.com 2KB application/x-msdos-program
TS-S4-S5-B3LYP.log 1MB chemical/x-gaussian-log
TS-S4-S5-M06-L.com 2KB application/x-msdos-program
TS-S4-S5-M06-L.log 3MB chemical/x-gaussian-log
TS-S4-S5-PEB0.com 2KB application/x-msdos-program
TS-S4-S5-PEB0.log 2MB chemical/x-gaussian-log
TS-S7-S8-B3LYP.com 3KB application/x-msdos-program
TS-S7-S8-B3LYP.log 2MB chemical/x-gaussian-log

Member of collection / collaboration

DOIDescription
10.14469/hpc/12154 No TDG calculations

Subject Keywords

KeywordValue
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;2*1H3,(H,3,4);1H3;/q;;;;+1/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/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/C10H16NO2S.2C2H4O2.Cu/c1-10(2,11)8-6-4-5-7-9(8)14(3,12)13;2*1-2(3)4;/h4-7,14H,11H2,1-3H3;1H3,(H,3,4);3H,1H3;/q;;-1;+2/p-1
inchikey RCXCPRNLENCONU-UHFFFAOYSA-M
inchikey XULHACIDBAVUIF-UHFFFAOYSA-M
inchikey BQILRZXBXPDBEG-UHFFFAOYSA-M
inchikey XULHACIDBAVUIF-UHFFFAOYSA-M
inchikey VDZDZUBYUZWDTP-UHFFFAOYSA-M
inchikey XULHACIDBAVUIF-UHFFFAOYSA-M
inchikey RCXCPRNLENCONU-UHFFFAOYSA-M
inchikey QDKYQXLEXNWWDJ-UHFFFAOYSA-M
inchikey RCXCPRNLENCONU-UHFFFAOYSA-M
inchikey QDKYQXLEXNWWDJ-UHFFFAOYSA-M

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