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85033072590
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note
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We computed IRC paths passing through 5 and 6 using 4,4-CAS and a basis set consisting of 6-31G* except for the single transferred H, for which we used [3s2p] obtained from the [3s2p1d] cc-pVTZ set for H with the d functions removed.
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46
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36549098398
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47
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85033050552
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The energy along path 2 looks very similar to path 1 (Figure 5) and is not shown
-
The energy along path 2 looks very similar to path 1 (Figure 5) and is not shown.
-
-
-
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50
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0000853562
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(a) Berson, J. A.; Pedersen, L. D.; Carpenter, B. K. J. Am. Chem. Soc. 1976, 98, 122.
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0011994980
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-
54
-
-
85033042006
-
-
note
-
On the s < 0 side of path 3, the energy of the transition state at s = -1.8 (Figure 10) is 5.5 kcal/mol higher than s = 2.4 on path 1 with 2,2-CAS (6.1 kcal with CISD).
-
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55
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0001061763
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