Product as isolated components MN15L/Def2-TVPP, G = -3095.904132 + -538.107315 = -3,634.011447, ΔΔG = -24.5, G@T355P58.26 = -3095.917687
DOI: 10.14469/hpc/13437 Metadata
Created: 2023-11-24 12:02
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 |
---|---|---|---|
wb-TSRE-noI2-5-2-13-8-9-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
wb-TSRE-noI2-5-2-13-8-9-4.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 48MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 83MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Temp=355.15-Pressure=58.26.log | 224KB | 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 | -3095.904135 |
Gibbs_Energy | -3095.917687 |
inchi | InChI=1S/C18H16F3N3.Cu.HI/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;;/h4-10H,1-3H3;;1H/q;+1;/p-1 |
inchi | InChI=1S/C18H16F3N3.Cu.HI/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;;/h4-10H,1-3H3;;1H/q-1;+2;/p-1 |
inchikey | ACRMOSQSULGDCU-UHFFFAOYSA-M |
inchikey | MDJIEVAUBRBFRM-UHFFFAOYSA-M |