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Optimized lattice constant (a), bond length (d), and pore diameter (DP) values for dodecagon holes for the investigated structure for SGGA-PBE, SGGA-PBE with Grimme D2 correction, and SGGA-RPBE with Grimme D3 correction methods.
| Method | a (Å) | d1 (Å) | d2 (Å) | DP (Å) |
|---|---|---|---|---|
| SGGA-PBE | 5.2085 | 1.3559 | 1.4305 | 5.3817 |
| SGGA-PBE with Grimme D2 | 5.2086 | 1.3554 | 1.4304 | 5.3821 |
| SGGA-RPBE with Grimme D3 | 5.2087 | 1.3567 | 1.4299 | 5.3829 |
