NBO analysis of II-Ag+

DOI: 10.14469/hpc/8746 Metadata

Created: 2021-08-18 11:47

Last modified: 2021-10-29 10:53

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Files for NBO6 analysis, including .log and .fchk files

Files

FilenameSizeTypeDescription
I-Ag_preTS1_NBO6.log 33MB chemical/x-gaussian-log Log file for II-Ag+ for NBO analysis
I-Ag_preTS1_NBO6.fchk 27MB chemical/x-gaussian-checkpoint fchk file for II-Ag+ for NBO visualisation

Member of collection / collaboration

DOIDescription
10.14469/hpc/8744 DFT Data: NBO analysis

Subject Keywords

KeywordValue
inchi InChI=1S/C32H48N2O2.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;;/h15-20,35-36H,13-14H2,1-12H3;3-4H,1-2H3;2*1H3;;/q-2;3*-1;+1;+6/p-2/t;3-,4-;;;;/m.0..../s1
inchikey DJGGVBMHEZRNJC-JUQRMNFKSA-L

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