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. 2021 May 12;6(20):13365–13374. doi: 10.1021/acsomega.1c01318

Table 3. Activation Energies and Gibbs Energies of Activation (Ea and ΔG) for the Bimolecular Reaction of 2-EE with Isobutanol (in kJ mol–1) at 298.15 K.

  B3LYP/6-31G(d)
G3MP2
G3B3
transition states Ea ΔG Ea ΔG Ea ΔG
TSP 364 368 347 351 360 364
TSQ 351 352 349 351 348 389
TSR 438 435 433 430 431 429
TSS 446 445 448 447 451 450