L-Malic acid: An exercise in conformational analysis impacting upon optical rotatory dispersion (ORD).
DOI: 10.14469/hpc/6510 Metadata
Created: 2019-12-19 09:27
Last modified: 2019-12-20 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| L-malic-acid11-532.381549.log | 440KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid12-532.380593.log | 403KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid13-532.381989.log | 499KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid14-532.383852.log | 498KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid15-532.382717.log | 403KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid17-532.381989.log | 403KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid9-532.385339.log | 461KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid8-532.384021.log | 422KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid7-532.381674.log | 462KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid6-532.383651.log | 422KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid5-532.381927.log | 385KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid4-532.385268.log | 443KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid3-532.382481.log | 460KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid2-532.381062.log | 347KB | chemical/x-gaussian-log | Gaussian log files |
| S-malic-acid1-532.384729.log | 384KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid16.-532.382474log.log | 0 | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid16.-532.382474log.log | 481KB | chemical/x-gaussian-log | Gaussian log files |
| L-malic-acid10-532.379658.log | 442KB | chemical/x-gaussian-log | Gaussian log files |
| Malic-acid.xls | 30KB | application/vnd.ms-excel | Calculated ORD weighted by Botzmann populations |
| Malic-acid.xls | 30KB | application/vnd.ms-excel | Calculated ORD weighted by Botzmann populations, V2 replaces V1 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6499 | L-malic-acid16-O ORD |
| 10.14469/hpc/6492 | L-malic-acid17-O ORD |
| 10.14469/hpc/6493 | L-malic-acid15-O ORD |
| 10.14469/hpc/6494 | L-malic-acid14-O ORD |
| 10.14469/hpc/6495 | L-malic-acid13-O ORD |
| 10.14469/hpc/6496 | L-malic-acid12-O ORD |
| 10.14469/hpc/6497 | L-malic-acid11-O ORD |
| 10.14469/hpc/6500 | L-malic-acid10-O ORD |
| 10.14469/hpc/6501 | L-malic-acid8-O ORD |
| 10.14469/hpc/6498 | L-malic-acid9-O ORD |
| 10.14469/hpc/6502 | L-malic-acid7-O ORD |
| 10.14469/hpc/6503 | L-malic-acid6-O ORD |
| 10.14469/hpc/6508 | L-malic-acid1-O ORD |
| 10.14469/hpc/6507 | L-malic-acid2-O ORD |
| 10.14469/hpc/6506 | L-malic-acid3-O ORD |
| 10.14469/hpc/6504 | L-malic-acid5-O ORD |
| 10.14469/hpc/6505 | L-malic-acid4-O ORD |