DOI: 10.14469/hpc/13379 Metadata

Created: 2023-11-10 06:34

Last modified: 2023-12-22 07:58

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-TSRE-noI2-7.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
wb-TSRE-noI2-7.log	1MB	chemical/x-gaussian-log	Gaussian log file
wb-TSRE-noI2.fchk	102MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	9KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	176MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13434	Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-2X DFT method

Subject Keywords

Keyword	Value
Gibbs_Energy	-3337.733977
inchi	InChI=1S/C18H16F3N3.C6H6O.C6H5.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h4-10H,1-3H3;1-5,7H;1-5H;/q-1;;;+2/p-1
inchi	InChI=1S/C18H16F3N3.C6H6O.C6H5.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h4-10H,1-3H3;1-5,7H;1-5H;/q+1;;;+2/p-1
inchi	InChI=1S/C18H16F3N3.C6H6O.C6H5.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h4-10H,1-3H3;1-5,7H;1-5H;/q-1;;;+2/p-1
inchikey	ZTKMUUFOUBAQRT-UHFFFAOYSA-M
inchikey	ZOFYPYFTFDRANY-UHFFFAOYSA-M

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