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Table VI. Comparison of computational approaches for the evaluation of TAE (kcal/mol).

Experimental

Best

3 pt. extr.

W2

MT

MT

W1

G3

G2

CBS-QB3

TAEe

W[Q5;Q5;TQ5]

W[TQ5;TQ5;TQ5]

W[TQ,Q5,TQ5]

W[TQ,TQ,

DTQ]3.182

W[DT,TQ,

DTQ]3.26

W[DT,TQ,

DTQ]3.22

H2

109.48

109.53

109.47

109.53

109.53

109.52

109.53

109.71

110.32

110.70

N2

228.42

228.03

227.90

228.06

227.87

227.88

227.89

226.50

227.32

227.72

O2

120.22

119.60

119.43

119.58

119.79

119.83

119.89

119.42

118.11

120.99

F2

38.24

37.63

37.51

37.64

37.70

37.74

37.72

37.84

38.19

39.10

HF

141.18

141.15

140.95

141.16

141.48

141.53

141.59

141.05

141.85

141.99

CH

83.94

84.01

83.90

84.02

84.07

84.05

84.14

85.22

84.39

83.92

CO

259.27

259.21

259.05

259.15

259.27

259.27

259.35

259.54

261.11

259.94

NO

152.54

152.09

151.95

152.06

152.21

152.22

152.28

152.55

153.40

153.73

CS

171.45

171.11

171.57

170.94

170.57

170.49

170.53

172.41

172.33

172.16

SO

125.22

125.32

125.69

125.24

124.63

124.55

124.60

124.61

122.48

126.28

HCl

106.48

106.57

106.47

106.52

106.55

106.53

106.53

106.17

106.68

107.45

ClF

61.48

61.39

61.42

61.39

61.30

61.27

61.24

60.72

62.17

61.61

Cl2

57.98

58.22

58.67

58.18

57.54

57.31

57.25

56.83

56.56

59.58

HNO

205.41

205.03

204.73

205.03

205.21

205.21

205.20

204.93

206.91

206.51

CO2

389.15

389.00

388.59

389.01

389.27

389.27

389.43

390.30

391.76

391.15

H2O

232.60

232.62

232.30

232.64

233.00

233.01

233.04

231.91

232.51

233.08

H2S

182.60

183.04

182.86

182.92

183.01

182.92

182.92

181.95

182.27

183.52

HOCl

164.81

165.00

164.81

164.98

164.92

164.84

164.86

164.01

164.93

166.06

OCS

334.24

334.60

334.57

334.44

334.18

334.09

334.17

336.11

336.03

337.06

ClCN

284.52

284.20

284.14

284.12

283.75

283.64

283.72

284.76

285.19

285.94

SO2

258.39

258.62

260.20

258.61

257.09

257.07

257.38

254.66

253.43

259.01

CH3

307.44

307.63

307.35

307.65

307.81

307.74

307.82

307.62

306.49

307.00

NH3

298.06

297.84

297.49

297.93

298.15

298.09

298.10

296.64

297.26

297.48

PH3

241.56

241.69

241.38

241.58

241.82

241.65

241.66

240.00

241.08

242.64

C2H2

405.36

405.02

404.54

404.94

405.19

405.13

405.23

404.63

403.73

403.90

H2CO

373.82

373.98

373.66

374.05

374.21

374.17

374.06

374.27

375.63

375.05

CH4

420.11

420.20

419.85

420.22

420.34

420.27

420.37

419.53

419.94

420.11

C2H4

563.51

563.77

563.23

563.70

563.78

563.63

563.51

562.80

562.37

562.81

mean abs. error

0.235

0.399

0.228

0.344

0.340

0.330

0.861

1.175

0.906

mean abs. Error (w/out SO2)

0.236

0.346

0.228

0.308

0.303

0.305

0.755

1.035

0.917

(a)

0.185

0.304

0.179

0.288

0.289

0.296

0.804

1.069

0.914

Mean abs. Error (1st row)

0.240

0.402

0.247

0.268

0.245

0.255

0.674

1.095

0.838

without F2, O2, and NO

0.172

0.339

0.177

0.233

0.211

0.231

0.731

1.114

0.815

Mean abs. Error (2nd row)

0.228

0.393

0.198

0.461

0.486

0.445

1.151

1.298

1.013

without H2S and SO2

0.205

0.250

0.182

0.373

0.411

0.397

0.919

0.999

1.067

Max. abs. Error

0.623

1.812

0.641

1.304

1.319

1.012

3.736

4.960

2.816

(other than SO2)

0.623

0.787

0.641

0.776

0.957

0.799

1.923

2.740

2.816

(a) without F2, O2, NO, H2S, and SO2