| Material | β"-(ET)4[(H3O)Fe(C2O4)3]C5H5N |
| Temperature | 90.0 K |
| Pressure | Ambient |
| a | 10.2557 Å | α | 90 ° |
| b | 19.818 Å | β | 93.273 ° |
| c | 34.801 Å | γ | 90 ° |
| Volume | 7061.677 Å3 | ||
| Cell setting | Monoclinic |
| Spacegroup | C 2/c |
| # Symmetry ops. | 8 |
Filling used: 0.750
| Band path | |
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| Show BZ | |
| 6-311G* | |
| 3-21G | |
| 6-311G | |
| 6-31G | |
| 6-31G* | |
| def2-SVP |
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| Show hoppings (6-311G) | |
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