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Computational estimates of the total energy and dipole moments of EDOT-Ber+-EDOT) isomers A, B and C in acetonitrile using the B3LYP/6-31G(d) functional.
| Isomer | Etotal/Hartree | Etotal/eV | Dipole moment/D |
|---|---|---|---|
| A | 0.0256 | 0.70 | 2.55 |
| B | 0.0071 | 0.19 | 9.15 |
| C | 0 | 0 | 3.57 |
Isomer C is taken as the energy zero.
