NBO analysis of I-Ag+

DOI: 10.14469/hpc/8745 Metadata

Created: 2021-08-18 11:45

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_NBO6.log 23MB chemical/x-gaussian-log Log file for I-Ag+ for NBO analysis
I-Ag_NBO6.fchk 19MB chemical/x-gaussian-checkpoint fchk file of I-Ag+ for NBO visualisation

Member of collection / collaboration

DOIDescription
10.14469/hpc/8744 DFT Data: NBO analysis

Subject Keywords

KeywordValue
inchi InChI=1S/C32H47N2O2.2CH3O.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;2*1-2;;/h15-20,35H,13-14H2,1-12H3;2*1H3;;/q-3;2*-1;;+6/p-1/b22-20-;;;;
inchi InChI=1S/C32H48N2O2.2CH3O.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;2*1-2;;/h15-20,35-36H,13-14H2,1-12H3;2*1H3;;/q-2;;-1;;+5/p-2
inchikey SDLMQTCTDJGOQM-MOWNKSIQSA-M
inchikey OLHQAIXEBAHJML-UHFFFAOYSA-L

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