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(b) Experimental version of GAMESS was used for the SIMOMM.
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The activation barrier was estimated with respect to the lowest energy point of the left-hand side IRC (Intrinsic reaction coordinate) of 10 (see Figure 1).
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51
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0342764951
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note
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It is noted that the reference energy points are different between RHF and CASSCF geometries. Therefore. MCQDPT2 energy should be more reliable.
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