DOI: 10.14469/hpc/13381 Metadata

Created: 2023-11-12 07:50

Last modified: 2023-12-20 14:03

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-noI2-5-2-13.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
wb-TSRE-noI2-5-2-13.log	1MB	chemical/x-gaussian-log	Gaussian log file
wb-TSRE-noI2.fchk	108MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	9KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	184MB	chemical/x-rawbinaryarray	Raw Binary Array File
IRC.log	17MB	chemical/x-gaussian-log	IRC
IRC1.log	20MB	chemical/x-gaussian-log	IRC
Temp=355.15-Pressure=58.26.log	412KB	chemical/x-gaussian-log	Temp=355.15-Pressure=58.26

Member of collection / collaboration

DOI	Description
10.14469/hpc/13422	Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method

Subject Keywords

Keyword	Value
Gibbs_Energy	-3633.944029
Gibbs_Energy	-3633.962145
inchi	InChI=1S/C18H16F3N3.C12H10O.Cu.HI/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h4-10H,1-3H3;1-10H;;1H/q-1;;+2;/p-1
inchi	InChI=1S/C18H16F3N3.C6H6O.C6H5.Cu.I/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.C12H10O.Cu.HI/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h4-10H,1-3H3;1-10H;;1H/q-1;;+2;/p-1
inchi	InChI=1S/C18H16F3N3.C6H6O.C6H5.Cu.I/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	BWENUAAGBFMWSY-UHFFFAOYSA-M
inchikey	BXDCPMNJFVFFRS-UHFFFAOYSA-M
inchikey	BWENUAAGBFMWSY-UHFFFAOYSA-M

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