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. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

Table 4. Solvatochromic Shift ΔE of Acetone (Ac) S1 Excitation in Water Calculated via CC2 on Ac + (H2O)n Clusters and CC2-in-DFT (Periodic)a.

  CC2
 CC2-in-DFT (periodic)
  Ac + (H2O)20 Ac + (H2O)35 Ac + (H2O)48 Ac in 3D H2O
ΔE, eV 0.19 0.19 0.21 0.20
Nbf 640 1000 1312 2872
T, h 0.88 8.36 37.33 4.10
a

T denotes the wall time of the CC2 solvatochromic shift calculations.