Extended Data Table 1 Energies of various charged states corresponding to the decay transitions

From: Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions

  1. Average energies and mean-square deviations of the various charged states corresponding to the decay transitions. The calculations were performed for 20 clusters of [Al(H2O)4]3+ and [Al(H2O)6]3+ in a polarizable continuum at the MOM/LC-ωPBE level with the aug-cc-pVTZ basis set and aug-cc-pCVTZ on aluminium. Q (quintet), Qa (quartet), T (triplet), and S (singlet) denote multiplicities of the final states. **These values are estimated as the sum of the experimental binding energies of 2p−1 of aluminium and the calculated energies of a 1b1 or 3a1 electron of water next to an aluminium center, from Ref. 34 [E(2p−1) = 80.4 eV, E(1b1) = 11.97 eV, and E(3a1) = 15.6 eV] without the Coulomb penalty. *It was not possible to obtain the energy due to poor convergence of the wave function. †This value was obtained only for a single geometry due to poor convergence of the MOM wave function.
  2. Source data
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