Experimental δ_C

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

MN15/def2TZVPP

wB97XD/def2TZVPP

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 186.647)

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 192.627)

σ_calc

δ_calc = σ_TMS − σ_calc

(σ_TMS = 190.622)

C1

135.04

34.166

152.481

21.919

170.708

38.377

152.245

C2

131.79

48.522

138.125

35.480

157.147

51.201

139.421

C3

128.90

45.037

141.610

31.031

161.596

47.242

143.380

C4

132.56

39.822

146.825

24.540

168.086

42.363

148.258

C5

128.90

43.946

142.701

30.181

162.446

46.377

144.245

C6

131.79

48.680

137.968

35.538

157.088

51.262

139.360

C12

105.28

71.914

114.733

62.143

130.483

77.069

113.553

C13

166.49

6.635

180.012

−12.001

204.627

7.578

183.044

C14

161.96

16.440

170.208

0.381

192.246

16.981

173.641

C15

162.15

15.546

171.102

0.807

191.820

16.771

173.851

C16

27.44

150.657

35.990

154.249

38.378

156.174

34.448

C19

13.06

167.550

19.097

173.343

19.284

172.381

18.241

*r

-

-

0.987

-

0.984

-

0.985