DOI: 10.14469/hpc/12937 Metadata

Created: 2023-07-30 07:43

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
metat2(-3633.367151)-2-6.gjf	875	chemical/x-gaussian-input	Gaussian input file
metat2(-3633.367151)-2-6.log	8MB	chemical/x-gaussian-log	Gaussian log file
metat2.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Temp=355.15-Pressure=58.26.log	39KB	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	-529.202393
Gibbs_Energy	-529.205245
inchi	InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
inchikey	SNHMUERNLJLMHN-UHFFFAOYSA-N

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