The shortest known CF…HO hydrogen bond.
DOI: 10.14469/hpc/5131 Metadata
Created: 2019-03-24 13:57
Last modified: 2019-03-24 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| KOLMEF.log | 968KB | chemical/x-gaussian-log | Gaussian log file, NMR, frequencies |
| KOLMEF-NBO.log | 605KB | chemical/x-gaussian-log | Gaussian log file, NBO analysis. |
| a.wfn | 1MB | chemical/x-gaussian-wavefunction | Wavefunction file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H15FO4/c15-9-5-1-2-6(9)14-8-4-3-7(10(8)16)13(5,14)11(17)19-12(14)18/h5-10,16H,1-4H2/t5-,6+,7+,8-,9-,10+,13-,14+ |
| inchikey | BHWYZFNJONCIDZ-KYZSNAJUSA-N |