Electrolyte DFT data from computational screening.
Example optimized cluster geometry
Our publication:
@article{Wang2020,
author = {Wang, Wujie and Yang, Tzuhsiung and Harris, William Hunt and Gomez-Bombarelli, Rafael and G{\'{o}}mez-Bombarelli, Rafael},
file = {::},
issn = {1359-7345},
journal = {Chemical Communications},
mendeley-groups = {wwj/paper-superglyme},
month = {aug},
number = {63},
pages = {8920},
title = {{Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids}},
url = {https://pubs.rsc.org/en/content/articlehtml/2020/cc/d0cc03512b https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc03512b http://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC03512B},
volume = {56},
year = {2020}
}
dataset description:
data/cluster.csv: DFT data for ether-ion interactions calculated at wB97X-D3/def2-TZVP and BP86-D3/def2-SVP level of theory
| Column Name | Description |
|---|---|
| smiles | SMILES string |
| abbr | molecule abbreviation based on the size of carbon spacers |
| O_count | number of oxygens |
| C:O | ratio between carbon atoms and oxygen atoms |
| wbx_li_ebind | Ether Lithium ion Binding Energy(wB97X-D3/def2-TZVP) E_bind = E_complex - E_ion - E_molecule |
| bp86_li_ebind | Ether Lithium ion Binding Energy(BP86-D3/def2-SVP) E_bind = E_complex - E_ion - E_molecule |
| wbx_na_ebind | Ether Sodium ion Binding Energy(wB97X-D3/def2-TZVP) E_bind = E_complex - E_ion - E_molecule |
| bp86_na_ebind | Ether Sodium ion Binding Energy(BP86-D3/def2-SVP) E_bind = E_complex - E_ion - E_molecule |
| wbx_mg_ebind | Ether Magnesium ion Binding Energy(wB97X-D3/def2-TZVP) E_bind = E_complex - E_ion - E_molecule |
| bp86_mg_ebind | Ether Magnesium ion Binding Energy(BP86-D3/def2-SVP) E_bind = E_complex - E_ion - E_molecule |
| wbx_mol_homo | Ether HOMO(wB97X-D3/def2-TZVP) |
| bp86_mol_homo | Ether HOMO(BP86-D3/def2-SVP) |
| wbx_li_homo | Ether Lithium ion HOMO (wB97X-D3/def2-TZVP) |
| bp86_li_homo | Ether Lithium ion HOMO (BP86-D3/def2-SVP) |
| wbx_na_homo | Ether Sodium ion HOMO (wB97X-D3/def2-TZVP) |
| bp86_na_homo | Ether Sodium ion HOMO (BP86-D3/def2-SVP) |
| wbx_mg_homo | Ether Magnesium ion HOMO (wB97X-D3/def2-TZVP) |
| bp86_mg_homo | Ether Magnesium ion HOMO (BP86-D3/def2-SVP) |
/geoms/ether_ion.pkl: Optimized geometry with binding energy (wB97X-D3/def2-TZVP)