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. 2020 Dec 4;124(50):11481–11490. doi: 10.1021/acs.jpcb.0c08624

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