. 2018 Oct 24;3(10):13984–13993. doi: 10.1021/acsomega.8b02068

Table 6. Δ(ΔG)_rxn for Plutonyl Compounds Normalized to PuO₂(HB)(NO₃)(CH₃OH) Calculated with DFT and MP2, in kcal mol^–1^a.

compound	DFT	MP2	DFT – MP2
PuO₂(HA)(NO₃)(CH₃OH)	–9.45	–7.85	–1.60
PuO₂(HC)(NO₃)(CH₃OH)	–17.77	–17.96	0.19
PuO₂(HB)₂	–11.55	–12.36	0.81
PuO₂(HC)₂	–46.82	–47.08	0.26

DFT – MP2 = Δ(ΔG)_rxn calculated with DFT – Δ(ΔG)_rxn calculated with MP2.

Table 6. Δ(ΔG)rxn for Plutonyl Compounds Normalized to PuO2(HB)(NO3)(CH3OH) Calculated with DFT and MP2, in kcal mol–1a.