DFT computational data
DOI: 10.14469/hpc/12036 Metadata
Created: 2022-12-16 14:35
Last modified: 2022-12-23 14:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Input and output files for DFT computational analysis
Embargo
Access code: 7xy4-an4e
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12033 | Copper Catalyzed C–H Sulfonylation of Benzylamines with a Catalytic Transient Directing Group |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12077 | XYZ coordinates (no TDG) |
| 10.14469/hpc/12119 | amineCuOAc |
| 10.14469/hpc/12124 | H2O |
| 10.14469/hpc/12129 | Int-3 |
| 10.14469/hpc/12134 | Int-9 |
| 10.14469/hpc/12139 | MeSO2- |
| 10.14469/hpc/12144 | TS-S1-5 |
| 10.14469/hpc/12120 | arenium |
| 10.14469/hpc/12125 | HOAc |
| 10.14469/hpc/12130 | Int-4 |
| 10.14469/hpc/12135 | Int-10 |
| 10.14469/hpc/12140 | SM-TDG |
| 10.14469/hpc/12146 | NBO |
| 10.14469/hpc/12121 | benzene |
| 10.14469/hpc/12126 | HOAc-HBS |
| 10.14469/hpc/12131 | Int-5 |
| 10.14469/hpc/12136 | Int-S1 |
| 10.14469/hpc/12141 | SM-TDG-HBS |
| 10.14469/hpc/12147 | IRC |
| 10.14469/hpc/12075 | DFT computational data - Excel spreadsheet |
| 10.14469/hpc/12122 | Cu(OAc)2- |
| 10.14469/hpc/12127 | Int-1 |
| 10.14469/hpc/12132 | Int-7 |
| 10.14469/hpc/12137 | Int-S2 |
| 10.14469/hpc/12142 | TS-3-4 |
| 10.14469/hpc/12164 | Functional Screening |
| 10.14469/hpc/12076 | XYZ coordinates |
| 10.14469/hpc/12123 | CuOAc2 |
| 10.14469/hpc/12128 | Int-2 |
| 10.14469/hpc/12133 | Int-8 |
| 10.14469/hpc/12138 | MeSO2 radical |
| 10.14469/hpc/12143 | TS-7-8 |
| 10.14469/hpc/12154 | No TDG calculations |