DOI: 10.14469/hpc/13513 Metadata

Created: 2023-12-19 08:29

Last modified: 2023-12-20 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
wb-TSmet-tz(-3635.931034).gjf	4KB	chemical/x-gaussian-input	Gaussian input file
wb-TSmet-tz(-3635.931034).log	77MB	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

Member of collection / collaboration

DOI	Description
10.14469/hpc/13423	Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. ωB97X-D DFT method

Subject Keywords

Keyword	Value
Gibbs_Energy	-3635.949682
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

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