Quasi-harmonic calculations for the mechanism of borohydride reductions. Part 2: 4-t-butyl-cyclohexanone
DOI: 10.14469/hpc/15565 Metadata
Created: 2025-10-21 13:47
Last modified: 2025-11-10 10:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Goodvibes calcultions of pseudo harmonic energies.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| axna.log | 532KB | chemical/x-gaussian-log | Goodvibes inputs |
| eqna.log | 531KB | chemical/x-gaussian-log | Goodvibes inputs |
| eq.log | 508KB | chemical/x-gaussian-log | Goodvibes inputs |
| ax.log | 532KB | chemical/x-gaussian-log | Goodvibes inputs |
| Goodvibes_output-Na-eq.dat | 1KB | application/octet-stream | Goodvibes outputs |
| Goodvibes_output-Na-ax.dat | 1KB | application/octet-stream | Goodvibes outputs |
| Goodvibes_output-Li-ax.dat | 1KB | application/octet-stream | Goodvibes outputs |
| Goodvibes_output-Li-eq.dat | 1KB | application/octet-stream | Goodvibes outputs |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15559 | The mechanism of borohydride reductions. Part 2: 4-t-butyl-cyclohexanone |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H18O.BH4.Na.5H2O/c1-10(2,3)8-4-6-9(11)7-5-8;;;;;;;/h8H,4-7H2,1-3H3;1H4;;5*1H2/q-1;;+1;;;;; |
| inchi | InChI=1S/C10H18O.BH4.Li.5H2O/c1-10(2,3)8-4-6-9(11)7-5-8;;;;;;;/h8H,4-7H2,1-3H3;1H4;;5*1H2/q-1;;+1;;;;; |
| inchikey | QFFMJPOPOUWULU-UHFFFAOYSA-N |
| inchikey | XBYVFDSOUDFICF-UHFFFAOYSA-N |
| inchikey | QFFMJPOPOUWULU-UHFFFAOYSA-N |
| inchikey | XBYVFDSOUDFICF-UHFFFAOYSA-N |