Table 3. Relative Formation Energies (in eV) of Solvated Pb2+(solv)n, with n = 1–7, and PbI2(solv) Complexes, for solv (D.N., kcal/mol) = DMSO (29.8), DMF (26.6), GBL (18.0), H2O (18.0), and ACN (14.1).
| DMSO | DMF | GBL | H2O | ACN | |
|---|---|---|---|---|---|
| Pb2+(solv) | –2.412 | –2.166 | –1.781 | –1.494 | –1.400 |
| Pb2+(solv)2 | –2.108 | –1.904 | –1.599 | –1.409 | –1.278 |
| Pb2+(solv)3 | –1.883 | –1.712 | –1.488 | –1.343 | –1.185 |
| Pb2+(solv)4 | –1.680 | –1.502 | –1.305 | –1.198 | –1.031 |
| Pb2+(solv)5 | –1.483 | –1.340 | –1.177 | –1.083 | –0.912 |
| Pb2+(solv)6 | –1.366 | –1.221 | –1.091 | –1.021 | –0.818 |
| Pb2+(solv)7 | –1.295 | –1.108 | –1.027 | –0.953 | –0.738 |
| PbI2(solv) | –1.273 | –1.084 | –0.863 | –0.827 | –0.648 |