Product as isolated components Diphenyl ether, MN15-L/Def2-TZVPP, G = -538.107315, G@355K,58.25atm -538.112260
DOI: 10.14469/hpc/13421 Metadata
Created: 2023-11-20 17:53
Last modified: 2023-12-20 14:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| wb-TSRE-noI2-5-2-13-8-9-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| wb-TSRE-noI2-5-2-13-8-9-4.log | 473KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Temp=355.15-Pressure=58.26.log | 89KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13422 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -538.107315 |
| Gibbs_Energy | -538.112260 |
| inchi | InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H |
| inchikey | USIUVYZYUHIAEV-UHFFFAOYSA-N |