Ligand reactant Def2-TZVPP MN11L, G = -529.837009 + -3106.789040 == -3,636.626049 @T355P=58 G = -3106.804212 ==> -3,636.644105

DOI: 10.14469/hpc/13508 Metadata

Created: 2023-12-18 15:58

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
metat2(-3633.367151)-2-6-2-3-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
metat2(-3633.367151)-2-6-2-3-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 72MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 125MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13424 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN11-L DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3106.789040
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

Edit