DOI: 10.14469/hpc/8735 Metadata

Created: 2021-08-17 19:33

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
04_I-Ag_postTS1.log	5MB	chemical/x-gaussian-log	IV-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;1-4-6(8)11-5(2)7(9,10-3)12-4;1-2;;/h15-20,35-36H,13-14H2,1-12H3;4-5H,1-3H3;1H3;;/q-2;2*-1;+1;+5/p-2/t;4-,5-,7-;;;/m.0.../s1
inchikey	LAMRWDMPZAMYTH-MQGYWRPESA-L

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