Species

Singlet

Triplet

Singlet

Triplet

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

6-311++G (d, p)

IM0

−484.1377

−484.1010

−484.1214

−484.0943

TS01

−484.0794

−484.0632

−484.0716

−484.0562

IM1

−484.1334

−484.1430

−484.1259

−484.1354

TS12

−484.0740

−484.0885

−484.1207

−484.0806

IM2

−484.1514

−484.1116

−484.1442

−484.1059

TS23

−484.0994

−484.0397

−484.0923

−484.0311

TS24

−484.0525

−484.0888

−484.0451

−484.0820

IM3

−484.1108

−484.1321

−484.1039

−484.1252

TS34

−483.9812

−484.0397

−483.9705

−484.0311

IM4

−484.1573

−484.1017

−484.1495

−484.0934