DOI: 10.14469/hpc/12946 Metadata

Created: 2023-08-02 14:34

Last modified: 2023-12-20 14:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
metat2(-3633.367151)-2-6-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
metat2(-3633.367151)-2-6-2.log	153MB	chemical/x-gaussian-log	Gaussian log file
metat2.fchk	72MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Temp=355.15-Pressure=58.26.log	306KB	chemical/x-gaussian-log	Temp=355.15-Pressure=58.26

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	-3106.428286
Gibbs_Energy	-3106.443669
inchi	InChI=1S/C18H16F3N3.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;7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5,7H;/q;;+1/p-1
inchikey	SGXULPHGJHDPNP-UHFFFAOYSA-M

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