cisB-I (M062X/def2-SVP)
DOI: 10.14469/hpc/8757 Metadata
Created: 2021-08-18 15:04
Last modified: 2021-10-29 10:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculation M062X/def2-SVP
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| I-cisB_def2svp_M062X.log | 3MB | chemical/x-gaussian-log | cisB-I (M062X/def2-SVP) |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8749 | DFT data: I and I-Ag+ isomers (trans/cis-B) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C32H48N2O2.2CH3O.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;2*-1;+6/p-2 |
| inchikey | FEZSVDOZFQVYMG-UHFFFAOYSA-L |