DFT and CASPT2 study of two thermal reactions of...

DFT and CASPT2 study of two thermal reactions of nitromethane: C–N bond cleavage and nitro-to-nitrite isomerization. An example of the inverse symmetry breaking deficiency in density functional calculations of an homolytic dissociation

J.F Arenas, S.P Centeno, I López-Tocón, D Peláez, J Soto
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Volume:
630
Year:
2003
Language:
english
Pages:
7
DOI:
10.1016/s0166-1280(03)00165-9
File:
PDF, 243 KB
english, 2003
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