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Energy Barriers (eV) between Different Isomers of [HMo4O13]− and [CH3Mo4O13]−, Relative to the Lowest Energy Isomer. Calculated at the ωB97XD/def2TZVP Level of Theory
| Ion | Isomer 1 | Isomer2 | E | |
|---|---|---|---|---|
| [HMo4O13]− | Va | → | Vb | 1.44 |
| Va | → | Ve | 0.94 | |
| Vb | → | Ve | 1.30 | |
| [CH3Mo4O13]− | VIIIa | → | VIIIb | 3.22 |
| VIIIa | → | VIIIc | 3.17 | |
| VIIIb | → | VIIIc | 2.94 |
