Species

Singlet

Triplet

Singlet

Triplet

Singlet

Triplet

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

6-311++G (2df, 2pd)

6-311++G (d, p)

^aE_ZPE

^bE_T

^cE_R

^aE_ZPE

^bE_T

^cE_R

^aE_ZPE

^bE_T

^aE_ZPE

^bE_T

^aE_ZPE

^bE_T

^aE_ZPE

^bE_T

Th+C₂H₄

0.0509

−486.0987

13.5

0.0509

−486.1203

0

0.0509

−486.0984

0.0509

−486.1200

0.0509

−486.0984

0.0509

−486.1139

IM0

0.0485

−486.2028

−51.8

0.0483

−486.1860

−41.2

0.0485

−486.2023

0.0484

−486.1855

0.0485

−486.1968

0.0485

−486.1819

TS01

0.0444

−486.1640

−27.4

0.0408

−486.1388

−11.6

0.0444

−486.1637

0.0408

−486.1383

0.0443

−486.1576

0.0408

−486.1331

IM1

0.0443

−486.1895

−43.4

0.0434

−486.1890

−43.1

0.0443

−486.1893

0.0434

−486.1889

0.0441

−486.1831

0.0433

−486.1827

TS12

0.0405

−486.1681

−30.0

0.0356

−486.1508

−19.1

0.0435

−486.1857

0.0356

−486.1505

0.0434

−486.1797

0.0355

−486.1446

IM2

0.0376

−486.2226

−64.2

0.0344

−486.1808

−38.0

0.0376

−486.2223

0.0344

−486.1803

0.0375

−486.2170

0.0349

−486.1584

TS23

0.0365

−486.1705

−31.5

0.0301

−486.1644

−27.7

0.0365

−486.1841

0.0301

−486.1024

0.0365

−486.1785

0.0301

−486.0960

TS24

0.0316

−486.1479

−17.3

0.0274

−486.0969

14.6

0.0316

−486.1476

0.0325

−486.1399

0.0315

−486.1419

0.0324

−486.1339

IM3

0.0373

−486.1904

−44.0

0.0356

−486.1672

−29.4

0.0373

−486.1902

0.0358

−486.1670

0.0372

−486.1847

0.0357

−486.1611

TS34

0.0301

−486.0914

18.1

0.0301

−486.1029

10.9

0.0301

−486.0910

0.0301

−486.1024

0.0300

−486.0850

0.0301

−486.0960

IM4

0.0321

−486.2153

−59.6

0.0351

−486.1513

−19.4

0.0322

−486.2151

0.0351

−486.1510

0.0321

−486.2091

0.0351

−486.1446