V-Ag+-TS

DOI: 10.14469/hpc/8736 Metadata

Created: 2021-08-17 19:34

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

FilenameSizeTypeDescription
05a_I-Ag_TS2a.log 2MB chemical/x-gaussian-log V-Ag+-TS (optimised TS)
I-Ag_TS2a_IRC_forward.log 1MB chemical/x-gaussian-log IRC file (reverse) for V-Ag+-TS
I-Ag_TS2a_IRC_reverse.log 1MB chemical/x-gaussian-log IRC file (forward) for V-Ag+-TS

Member of collection / collaboration

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

Subject Keywords

KeywordValue
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;;-1;;+5/p-2/b21-19-;;;;/t;4-,5-,7-;;;/m.0.../s1
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/b21-19-;;;;/t;4-,5-,7-;;;/m.0.../s1
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;;/q-2;2*-1;+1;+5/p-2/b21-19-;;;;/t;4-,5-;;;/m.0.../s1
inchikey ZVJBYSOZFHYTHF-YHTAQKOJSA-L
inchikey LAMRWDMPZAMYTH-YHTAQKOJSA-L
inchikey FXCVQAHUIWTELN-WFTHFVLDSA-L

Edit