DOI: 10.14469/hpc/8742 Metadata

Created: 2021-08-17 19:46

Last modified: 2021-10-29 10:53

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
08_I-Ag_potsTS2.log	4MB	chemical/x-gaussian-log	VIII'-Ag+

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C32H48N2O2.C7H11O5.CH3O.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;1-4(8)6(9)12-5(2)7(10)11-3;1-2;;/h15-20,35-36H,13-14H2,1-12H3;4-5H,1-3H3;1H3;;/q2*-2;-1;+1;+6/p-2/b21-19-;;;;/t;4-,5-;;;/m.0.../s1
inchikey	WNNGQSRDZZHBQM-WFTHFVLDSA-L

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