| 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 |
|
|
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N2-Zn-N3 | 102.92 |
|
|
|
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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 |
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|
|
|
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 |