I(-) MN11L/Def2-TZVPP, G = -298.425149 @T355P=58 G = -298.424290
DOI: 10.14469/hpc/13389 Metadata
Created: 2023-11-13 16:14
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-noI2-2-2-2.gjf | 227 | chemical/x-gaussian-input | Gaussian input file |
| wb-TSRE-noI2-2-2-2.log | 27KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 185KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 250 | chemical/x-cml | Optimised geometry |
| Temp=355.15-Pressure=58.26.log | 10KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13424 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN11-L DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -298.425149 |
| Gibbs_Energy | -298.424290 |
| inchi | InChI=1S/I |
| inchikey | ZCYVEMRRCGMTRW-UHFFFAOYSA-N |