Exp

B3LYP

wB97xd

A

B

N3-C3

1.342(2)

1.336

1.331

1.335

1.337

N3-C7

1.338(2)

1.341

1.335

1.339

1.339

C3-C4

1.394(2)

1.400

1.394

1.400

1.399

C3-H3

0.95(2)

1.082

1.083

1.087

1.086

C4-C5

1.395(2)

1.400

1.395

1.399

1.401

C4-N4

1.366(2)

1.381

1.379

1.385

1.380

C5-C6

1.378(2)

1.385

1.382

1.388

1.387

C5-H5

0.93(2)

1.082

1.082

1.087

1.086

C6-C7

1.379(2)

1.387

1.383

1.388

1.389

C6-H6

0.96(2)

1.080

1.080

1.084

1.084

C7-H7

0.94(2)

1.080

1.081

1.085

1.084

N4-H2

0.84(2)

1.007

1.006

1.013

1.009

N4-H1

0.82(2)

1.007

1.004

1.009

1.008

Zn-N3

2.017

2.119

2.094

2.088

2.081

Zn-N1

1.929

1.914

1.912

1.902

1.917

Zn-N2

1.955

1.939

1.935

1.921

1.918

C2-N1

1.162

1.180

1.176

1.183

1.180

C2-S1

1.619

1.613

1.610

1.612

1.610

C1-N2

1.161

1.179

1.175

1.182

1.183

C1-S2

1.624

1.618

1.616

1.615

1.614

N3-Zn-N3’

111.35

64.9

49.6

107.2

117.5

N1-Zn-N2

119.29

133.4

134.3

133.6

135.9

N1-Zn-N3

110.01

N2-Zn-N3

102.92

Zn-N1-C2

170.4

166.4

146.6

178.0

167.4

Zn-N2-C1

170.7

150.0

140.4

169.4

160.9

Zn-N3-C3

118.1

N1-H7

2.923

2.815

2.790

2.743

2.646

N1-H7-C7

118.87

114.6

115.1

116.9

115.5

N2-H3

2.911

2.655

2.662

2.701

2.549

N2-H3-C3

110.35

118.1

118.0

113.4

116.0

N4-H1----S1

2.982

2.996

N4-H1----S1

155.19

137.9