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33751574702
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note
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The (10,9) active space is obtained from the (12,10) active space described in the text by removing the doubly occupied lone pair orbital of the N atom of the broken C-N bond.
-
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-
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46
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33751584888
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note
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The (4,4) active space consists of two radical orbitals (centered at the C and N atoms of the broken C-N bond) and σ, σ* orbitals of the intact C-N bond.
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47
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33751561804
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note
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The (6,6) active space consists of two carbene orbitals, π, π* of the C=C bond and the σ, σ* orbitals of the C-H bond to be broken.
-
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-
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56
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33751581626
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note
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The (4,4) active space consists of two carbene orbitals, π, π* of the C=C bond .
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