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. 2023 Feb 9;145(7):4221–4230. doi: 10.1021/jacs.2c12871

Table 1. Cycloaddition Reactions Studied: TS1 Gibbs Free Energies (Bold Number) and the Corresponding Product Energies (P1/P2/P3/P4) Calculated with M06-2X/6-31G(d) Are Shown for 12 Possible Reactions between 1 and 2.

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All energies are in kcal/mol. The letters a and b are used when two TS1 orientations are possible for the non-symmetrical cases (E–J). For entries B and D, it was not possible to optimize TS1. For entry B, we did not compute product energies either.