Title : Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages.

Pub. Date : 2021 Aug 12

PMID : 34347487






1 Functional Relationships(s)
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1 Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 +- 0.1 for CH4@(H2O)20, -6.6 +- 0.1 for CO2@(H2O)20, and -8.5 +- 0.1 kcal/mol for H2S@(H2O)20, respectively. Methane tryptase pseudogene 1 Homo sapiens