Table 2 Activation energies and Gibbs energies of activation for the Reaction of CI with methane (in kJ mol−1) at 298.15 K (Pathways B1 and B2).

From: Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species

Theory/basis set

TS1A

TS2A1

TS2A2

Ea

ΔG‡

Ea

ΔG‡

Ea

ΔG‡

B3LYP/6-31G(d)

111

132

255

254

255

253

B3LYP/6-311++G(3df,3pd)

106

131

234

234

234

234

M11/6-31G(d)

101

115

396

395

284

284

M06-2X/6-31G(d)

101

117

289

289

289

289

APFD/6-31G(d)

94

113

366

366

264

264

B3LYP/6-31G(2df,p)

103

125

337

336

244

245

SMD

112

139

219

215

226

224

PCM

114

153

230

227

228

228

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