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. 2022 May 26;61(23):8703–8714. doi: 10.1021/acs.inorgchem.2c00461

Table 3. Energetic and Dynamical Properties Calculated from the MD Simulations.

property NpO2+ PuO2+
ΔHhyd (kcal mol–1) –166 ± 3 –165 ± 3
ΔHhydexp(59) (kcal mol–1) –180 ± 20 –178 ± 20
DAn (10–5 cm2 s–1) 1.1 ± 0.2 1.1 ± 0.2
DAncorr (10–5 cm2 s–1) 1.4 ± 0.2 1.4 ± 0.2
DAn/DW 0.44 ± 0.04 0.43 ± 0.04