Experimental δ_H

B3LYP/6-311++G(d,p)

MN15/def2TZVPP

wB97XD/def2TZVPP

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 32.617)

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 32.388)

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 32.214)

H7

7.456

24.388

8.230

23.660

8.727

23.823

8.391

H8

7.463

24.741

7.877

23.970

8.418

24.123

8.091

H9

7.463

24.582

8.035

23.846

8.541

24.006

8.208

H10

7.456

24.382

8.235

23.668

8.720

23.829

8.385

H17

2.087

29.832

2.785

29.552

2.836

29.479

2.735

H18

2.087

29.825

2.792

29.648

2.740

29.488

2.726

H20

0.950

31.271

1.347

31.143

1.245

30.954

1.260

H21

0.950

30.495

2.122

30.314

2.074

30.165

2.049

H22

0.950

31.043

1.574

30.876

1.512

30.720

1.494

H24

5.589

28.643

3.974

28.214

4.174

28.157

4.057

H25

5.589

27.896

4.721

27.405

4.983

27.425

4.789

H27

5.573

27.832

4.785

27.358

5.030

27.366

4.848

H28

5.573

27.731

4.886

27.231

5.157

27.247

4.968