Molecules of the year -2022. Data issues!
DOI: 10.14469/hpc/12022 Metadata
Created: 2022-12-14 14:43
Last modified: 2022-12-15 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
PM6 and PM7 calculated geometries
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| A4T_C70_PM6-6.log.tar.gz | 4MB | application/gzip | Gaussian logfile |
| A4T_C60_PM6-4.fchk.tar.gz | 31MB | application/gzip | Gaussian checkpoint file |
| A4T_C60_PM6-4.log.tar.gz | 7MB | application/gzip | Gaussian logfile |
| A4T_C70_PM6.fchk.tar.gz | 33MB | application/gzip | Gaussian checkpoint file |
| A4T_C70_PM6.cml.tar.gz | 9KB | application/gzip | CML Coordinates |
| A4T_C60_PM7.mol2.tar.gz | 8KB | application/gzip | Mol2 file |
| A4T_C70_PM7-dispersion.log.gz | 36KB | application/gzip | Gaussian logfile with dispersion |
| A4T_C70_PM6-dispersion.log.gz | 33KB | application/gzip | Gaussian logfile with dispersion |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |