3.1 - References and output files
DOI: 10.14469/hpc/10394 Metadata
Created: 2022-04-26 13:18
Last modified: 2022-07-29 15:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
This archive contains all the output files of the references and the Learning Set.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8772 | A computational tool to accurately and quickly predict 19F NMR shifts of molecules with fluorine-carbon and fluorine-boron bonds. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10650 | CF3COOH-MeOH-H-bond-donor |
| 10.14469/hpc/10679 | CF3COOH-H2O-H-bond |
| 10.14469/hpc/10648 | CF3COOH-H2O-H-bond-donor |
| 10.14469/hpc/10647 | CF3COOH-DCM-Dimer |
| 10.14469/hpc/10651 | CF3COOH-MeOH-Dimer |
| 10.14469/hpc/10680 | CF3COOH-MeOH-H-bond |
| 10.14469/hpc/9856 | MP2/aug-cc-pvdz |
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9858 | B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9859 | B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9860 | B3LYP/def2svpp |
| 10.14469/hpc/9861 | WB97xd/aug-cc-pvdz |
| 10.14469/hpc/9862 | WB97xd/def2svpp |
| 10.14469/hpc/9863 | Wb97xd/aug-pcSseq1 |
| 10.14469/hpc/9855 | Reference (CFCl3) in solvents |
| 10.14469/hpc/10649 | CF3COOH-H2O-Dimer |