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

Table 1. Activation Energies (Ea) and Gibbs Energies of Activation (ΔG) for the Unimolecular Dissociation of 2-EE (in kJ mol–1) at 298.15 K.

  B3LYP/6-31G(d)
G3MP2
G3B3
transition states Ea ΔG Ea ΔG Ea ΔG
TSA 288 288 290 289 289 289
TSB 405 410 388 386 398 404
TSC 376 375 375 375 375 375
TSD 306 305 315 316 316 316
TSE 298 298 311 314 317 317
TSF 287 284 291 286 290 288
TSG 273 274 292 291 287 288
TSH 372 370 381 381 381 379
TSI 321 327 343 347 342 348
TSJ 266 267 269 268 269 269
TSK 520 519 520 519 518 517