TS-oxid-addn_ wB97XD/Def2-TZVPP, G = -3635.949632 @T355P58 G = -3635.967113
DOI: 10.14469/hpc/13460 Metadata
Created: 2023-11-30 14:17
Last modified: 2023-12-20 14:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS-oxid-addn_T=273.15(-3633.372301)-6-3-3-2-4-2-11.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| TS-oxid-addn_T=273.15(-3633.372301)-6-3-3-2-4-2-11.log | 744KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 108MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| Temp=355.15-Pressure=58.26.log | 411KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13423 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. ωB97X-D DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3635.949632 |
| Gibbs_Energy | -3635.967113 |
| inchi | InChI=1S/C18H16F3N3.C6H6I.C6H6O.Cu/c1-12-8-13(2)17(14(3)9-12)24-7-6-23(11-24)16-10-15(4-5-22-16)18(19,20)21;2*7-6-4-2-1-3-5-6;/h4-10H,1-3H3;2*1-5,7H;/q;+1;;/p-1 |
| inchikey | SSPYDLBKTCXZBO-UHFFFAOYSA-M |