FAIR Table 1. Transition state models for Hydride Transfer Reactions With Contributions From Attractive Dispersion Force Control
DOI: 10.14469/hpc/9869 Metadata
Created: 2021-10-29 10:42
Last modified: 2022-09-02 16:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 transition state models using 2 or 3 explicit thf molecules solvating lithium.
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| index.html | 6KB | text/html | Root document, V1 |
| table.css | 1KB | text/css | Table stylesheet |
| resolve-doi.js | 10KB | application/javascript | DOI resolver |
| index.html | 7KB | text/html | Root document, V2 |
| index.html | 7KB | text/html | Root document, V3 |
| 9823_den.jvxl | 859KB | chemical/x-jvxl | NCI isosurface as JVXL file |
| 9823_den.xyz | 4KB | chemical/x-xyz | Coordinates for NCI isosurface |
| 9553_den.jvxl | 856KB | chemical/x-jvxl | NCI isosurface as JVXL file |
| 9553_den.xyz | 4KB | chemical/x-xyz | Coordinates for NCI isosurface |
| index.html | 8KB | text/html | Root document, V4 |
| index.html | 8KB | text/html | Root document, V5 |
| index.html | 8KB | text/html | Root document, V6 |
| index.html | 8KB | text/html | Root document, V7 |
| index.html | 8KB | text/html | Root document, V8 |
| index.html | 8KB | text/html | Root document, V9 |
| index.html | 8KB | text/html | Root document, V10 |
| index.html | 8KB | text/html | Root document, V11 |
| TSA.jpg | 551KB | image/jpeg | TS A |
| TSB.jpg | 565KB | image/jpeg | TS B |
| index.html | 9KB | text/html | Root document, V12 |
| index.html | 9KB | text/html | Root document, V13 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9238 | Computational data for transition state models for a Stereoselective Hydride Transfer Reaction with contributions from Attractive Dispersion Force Control |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1039/D2CC01136K | A stereoselective hydride transfer reaction with contributions from attractive dispersion force control |
| References | 10.14469/hpc/7865 | Tool for generating NCI surfaces |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H25O.C11H16O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1 |
| inchi | InChI=1S/C17H25O.C11H16O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q-1;;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1 |
| inchikey | FLCXJEIWHKZXGG-XRZXQERMSA-N |
| inchikey | NTXPWJFUUPZTIE-XRZXQERMSA-N |