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The total electronic energies for mT1[NV](t) and pT1[NV](t) at the CCSD(T)/6-31+G(d)//(U)MP2/6-31+G(d) level are -739.496610 and -739.467558 au, respectively.
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The Gibbs free energies are considered; however, for simplicity and fluency when reading text the energy expression is used instead of Gibbs free energy
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The angle δ is defined as the angle between the plane of the benzene ring and the plane of the O-N-O triangle (see also Scheme 4).
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