Functional screen - 4-coordinate CH activation - B3LYP
DOI: 10.14469/hpc/12165 Metadata
Created: 2022-12-23 15:00
Last modified: 2022-12-23 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Functional screen - 4-coordinate CH activation - B3LYP
Embargo
Access code: rm7v-yx5a
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Int-CuII-OAc-Imine-B3LYP.chk | 54MB | chemical/x-gaussian-checkpoint | |
| Int-CuII-OAc-Imine-B3LYP.com | 3KB | application/x-msdos-program | |
| Int-CuII-OAc-Imine-B3LYP.log | 1MB | chemical/x-gaussian-log | |
| Int-CuII-OAc-Imine-CHTS-Inner-B3LYP.chk | 54MB | chemical/x-gaussian-checkpoint | |
| Int-CuII-OAc-Imine-CHTS-Inner-B3LYP.com | 3KB | application/x-msdos-program | |
| Int-CuII-OAc-Imine-CHTS-Inner-B3LYP.log | 858KB | chemical/x-gaussian-log |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12164 | Functional Screening |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C15H16N2O.C2H3O2.Cu/c1-15(2,13-8-4-3-5-9-13)17-11-12-7-6-10-16-14(12)18;1-2(3)4;/h3-11H,1-2H3,(H-,16,17,18);1H3;/q-1;-2;+4/p-1 |
| inchi | InChI=1S/C15H15N2O.C2H4O2.Cu/c1-15(2,13-8-4-3-5-9-13)17-11-12-7-6-10-16-14(12)18;1-2(3)4;/h3-8,10-11H,1-2H3,(H-,16,17,18);3H,1H3;/q2*-1;+3/p-1 |
| inchikey | AWKJOKFWAMMLGJ-UHFFFAOYSA-M |
| inchikey | BYSLHLWSBTXBFK-UHFFFAOYSA-M |