Gas phase RDX decomposition pathways using coupled cluster theory

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Molt, Robert; Watson, Thomas; Bazanté, Alexandre P.; Bartlett, Rodney J.; Richards, Nigel G.J.;
(2016)

Electronic and free energy barriers for a series of gas-phase RDX decomposition mechanisms have been obtain using coupled cluster singles, doubles, and perturbative triples with complete basis set (CCSD(T)/CBS) electronic energies for MBPT(2)/cc-pVTZ structures. Importa... View more
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