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Table 1
Calculated diatropic, paratropic, and net current strengths (RCSs, in nA T−1) at the B3LYP/aug-cc-pVTZ level.
| Molecules | Diatropic | Paratropic | Net current |
|---|---|---|---|
| benzene | 16.9 | −5.1 | 11.8 |
| c-C3H2 | 12.5 | 0.0 | 12.5 |
| c-(C)C3H2 | 8.7 | −5.3 | 3.5 |
| c-(O)C3H2(a) | 10.0 | −6.8 | 3.2 |
| 9.9 | 0.0 | 9.9 | |
| c-C3HC2H | 16.0 | −2.4 | 13.6 |
| c-C3HCN | 12.2 | −0.8 | 11.4 |
 |
11.5 | −0.6 | 10.9 |
| c-HCCN | 12.7 | −2.2 | 10.5 |
| c-CNC− | 13.3 | −0.5 | 12.7 |
| c-CNN | 15.9 | −3.0 | 12.9 |
| c-HCNN+ | 14.5 | −0.1 | 14.4 |
 |
14.9 | −0.7 | 14.2 |
 |
12.2 | −1.6 | 10.6 |
| c-C5H5 | 17.8 | −4.6 | 13.1 |
 |
14.7 | −5.5 | 9.2 |
| c-C4H4 | 2.7 | −22.7 | −20.0 |
| c-C8H8 | 8.5 | −9.7 | −1.3 |
| c-C8H8(b) (planar) | 2.9 | −42.9 | −40.1 |
| c-C10H10(b) (planar) | 24.2 | −4.1 | 20.1 |
| c-C6H5CN (benzonitrile) | 16.5 | −5.3 | 11.2 |
| m-benzyne | 14.9 | −5.2 | 9.7 |
| o-benzyne | 17.5 | −3.8 | 13.7 |
| p-benzyne | 21.9 | −1.9 | 19.9 |
| pentalene | 5.0 | −24.8 | −19.8 |
| naphthalene | 17.8 | −4.8 | 13.0 |
| 1-CN-naphthalene(c) | 17.8 | −4.7 | 13.1 |
| 17.2 | −4.8 | 12.4 | |
| 2-CN-naphthalene(c) | 17.6 | −4.7 | 12.9 |
| 17.2 | −5.0 | 12.2 | |
| anthracene(c) | 20.2 | −4.4 | 15.8 |
| 17.1 | −4.8 | 12.3 | |
| pyrene(c) | 15.9 | −5.1 | 10.8 |
| 20.9 | −4.4 | 16.4 |
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