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11 All calculations used the 6-31G(d) basis set, unless stated otherwise. The conical intersection search was performed with Gaussian 98.
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note
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1) CASSCF-(8,8) geometry of the conical intersection was generated in steps of 0.1 to create the LST in Figure 3.
-
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3242665408
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2〉 = 0.501) that was lower in energy by 1.81 kcal/mol.
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