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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/13422 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method

Subject Keywords

KeywordValue
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

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