TS-oxid-addn_ (redel = -3636.570660) ==> MN11L G = -3636.579106, DG = 29.5 @T355P58 = -3636.597018 DG = 29.5
DOI: 10.14469/hpc/13415 Metadata
Created: 2023-11-17 14:25
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 |
|---|---|---|---|
| TS-oxid-addn_T=273.15(-3633.372301)-4-5.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| TS-oxid-addn_T=273.15(-3633.372301)-4-5.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 | 412KB | chemical/x-gaussian-log | Temp = 355K, pressure = 58 atm |
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 | -3636.579106 |
| Gibbs_Energy | -3636.597018 |
| 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 |