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

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

  B3LYP/6-31G(d)
 G3MP2
 G3B3
transition states Ea ΔG‡ Ea ΔG‡ Ea ΔG‡
TSL 293 303 302 316 301 314
TSM 338 350 388 386 384 385
TSN 288 289 295 309 290 302
TSO 215 226 223 225 221 223