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| Dicarboxylate linker in the model MOFs | Charges of various atoms in the linkers | Charge of O atoms in the dicarboxylate of the linker | |||
|---|---|---|---|---|---|
| H | C | O | F | ||
| BDC | 0.245 | −0.128 | — | — | −0.703 |
| DFBDC | 0.262 | 0.458 | — | −0.333 | −0.680 |
| TFBDC | — | −0.226 | — | −0.324 | −0.647 |
| DMBDC | −0.193 | −0.196 | −0.575 | — | −0.699 |
| NDC | 0.226 | −0.222 | — | — | −0.701 |
