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At the QCISD(T)/TZ(2p) level of theory
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At the QCISD(T)/TZ(2p) level of theory.
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9944248517
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2 = 2.775 Å. The long distance is presumably considerably overestimated leading to a lower dissociation energy, see Ref. [18].
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9944237762
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note
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It is recognised that this polyhedron is not a deltahedron but possesses one rectangular face (all other faces are triangular). However, it is assumed that there is nearly approximately no energetic difference between this 14 cornered polyhedron and a pure triangularly faced 14 cornered deltahedron.
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4h symmetry) was fully optimised at the MPW1PW91/3-21G* level of theory and is a true minimum, d(Se-Se) = 2.319 Å. Energies given [MPW1PW91/6-311G(2df)//MPW1PW91/3-21G*] include the zero point energy and are corrected to 298 K.
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