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Calculated vertical ionization energies and thermal population analysis for conformations of the diolato molecules.
| Relative E (kcal/mol) |
IEv (eV) |
% of population |
|
|---|---|---|---|
| Molecule D | |||
| boat | +2.1 | 6.92 | 6 |
| chair | 0 | 6.71 | 94 |
| Molecule E | |||
| boat | +3.0 | 6.81 | 2 |
| chair | 0 | 6.61 | 98 |
| Molecule F | |||
| boat | +2.3 | 6.77 | 4 |
| chair | +3.4 | 6.63 | 1 |
| boat twist | 0 | 6.58 | 95 |
