DOI: 10.14469/hpc/8734 Metadata

Created: 2021-08-17 19:31

Last modified: 2021-10-29 10:52

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian calculations (wB97xD/def2-SVP)

Files

Filename	Size	Type	Description
03_I-Ag_TS1.log	2MB	chemical/x-gaussian-log	III-Ag+-TS

Member of collection / collaboration

DOI	Description
10.14469/hpc/8730	DFT Data : L-LA ring-opening

Subject Keywords

Keyword	Value
inchi	InChI=1S/C32H47N2O2.C6H8O4.2CH3O.Ag.Ti/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;1-3-5(7)10-4(2)6(8)9-3;2*1-2;;/h15-20,35H,13-14H2,1-12H3;3-4H,1-2H3;2*1H3;;/q-3;3*-1;+1;+6/p-1/t;3-,4-;;;;/m.0..../s1
inchikey	FGOULVDPLKMSOC-JUQRMNFKSA-M

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