Prediction preceding experiment in chemistry - how unlucky was John Kirkwood?
DOI: 10.14469/hpc/6367 Metadata
Created: 2019-11-30 07:53
Last modified: 2019-12-24 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Conformational analysis of butan-2-ol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| butan-2-ol.xls | 23KB | application/vnd.ms-excel | Results, V1 |
| ( R)-1,2-dichloropropane.xls | 22KB | application/vnd.ms-excel | Results |
| butan-2-ol.xls | 23KB | application/vnd.ms-excel | Results, V2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6366 | Conformational analysis of buten-2-ol, 4 G=-233.689346, optrot = 76.56 |
| 10.14469/hpc/6363 | Conformational analysis of buten-2-ol, 2 G=-233.689819, optrot = -35.38 |
| 10.14469/hpc/6359 | Conformational analysis of buten-2-ol, 7 G=-233.688183 |
| 10.14469/hpc/6355 | Conformational analysis of buten-2-ol, 4 G=-233.689346 |
| 10.14469/hpc/6358 | Conformational analysis of buten-2-ol, 1 G=-233.689769 |
| 10.14469/hpc/6371 | (R )-1,2-dichloropropane conf 3 G=-1038.409328, optrot = -140.24 |
| 10.14469/hpc/6374 | 1,2-dichloropropane conf 3 G=-1038.409328 |
| 10.14469/hpc/6365 | Conformational analysis of buten-2-ol, 5 G=-233.689343, optrot = 20.46 |
| 10.14469/hpc/6362 | Conformational analysis of buten-2-ol, 1 G=-233.689769 optrot = -72.48 |
| 10.14469/hpc/6356 | Conformational analysis of buten-2-ol, 3 G=-233.689719 |
| 10.14469/hpc/6353 | Conformational analysis of buten-2-ol, 6 G = -233.688502 |
| 10.14469/hpc/6369 | (R,R)-2,3-epoxybutane, optrot = 58.39 |
| 10.14469/hpc/6372 | (R)-1,2-dichloropropane conf 1 G=-1038.410918, optrot = 36.07 |
| 10.14469/hpc/6375 | 1,2-dichloropropane conf 2 G=-1038.409198 |
| 10.14469/hpc/6360 | Conformational analysis of buten-2-ol, 6 G=-233.688502 optrot = 54.82 |
| 10.14469/hpc/6364 | Conformational analysis of buten-2-ol, 3 G=-233.689719, optrot = 14.08 |
| 10.14469/hpc/6361 | Conformational analysis of buten-2-ol, 7 G=-233.688183, optrot = -0.57 |
| 10.14469/hpc/6354 | Conformational analysis of buten-2-ol, 5 G=-233.689343 |
| 10.14469/hpc/6357 | Conformational analysis of buten-2-ol, 2 G=-233.689819 |
| 10.14469/hpc/6370 | (R )-1,2-dichloropropane conf 2 G=-1038.409198, optrot = 86.62 |
| 10.14469/hpc/6373 | (R,R)-2,3-epoxybutane |
| 10.14469/hpc/6376 | 1,2-dichloropropane conf 1 G=-1038.410918 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1038/168271a0 | Article: Determination of the Absolute Configuration of Optically Active Compounds by Means of X-Rays |
| References | 10.1063/1.1700491 | Article: The Absolute Configuration of Optically Active Molecules |
| References | 10.1063/1.1750060 | Article: On the Theory of Optical Rotatory Power |
| isReferencedBy | 10.14469/hpc/6368 | Blog: Prediction preceding experiment in chemistry – how unlucky was John Kirkwood? |