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Table C.1
DFT computed harmonic (scaled by 0.9679) fundamental mode positions vvib (cm−1) and intensities I (km mol−1) > 5 km mol−1 of triplet electronic ground state for naph2+, anth2+, and phen2+.
| naph2+ | anth2+ | phen2+ | |||
|---|---|---|---|---|---|
| vvib | I | vvib | I | vvib | I |
| 137 | 5.1 | 252 | 28.2 | 346 | 12 |
| 407 | 17.6 | 410 | 26.7 | 401 | 8.1 |
| 755 | 97.5 | 548 | 23.9 | 712 | 91.8 |
| 922 | 216.9 | 715 | 87.6 | 787 | 22 |
| 976 | 9.6 | 741 | 113.6 | 808 | 47.1 |
| 1064 | 57.4 | 781 | 153.8 | 849 | 13.7 |
| 1138 | 32.6 | 864 | 50.9 | 927 | 119.9 |
| 1186 | 15.2 | 880 | 31.9 | 991 | 9.6 |
| 1189 | 11.8 | 902 | 296.9 | 1019 | 20.6 |
| 1365 | 19.7 | 943 | 16.5 | 1046 | 9.4 |
| 1401 | 269.2 | 1133 | 13.1 | 1085 | 10.5 |
| 1416 | 250.9 | 1294 | 210.9 | 1114 | 18 |
| 3082 | 8 | 1349 | 386.7 | 1164 | 45 |
| 3089 | 94.7 | 1373 | 81.8 | 1170 | 168.5 |
| 3093 | 91.6 | 1376 | 269.5 | 1209 | 6 |
| 1393 | 42.5 | 1302 | 7.8 | ||
| 2982 | 7.5 | 1310 | 24.1 | ||
| 2989 | 6.1 | 1364 | 8.8 | ||
| 2998 | 41.8 | 1381 | 101.4 | ||
| 3003 | 48.2 | 1385 | 34.2 | ||
| 1422 | 59.4 | ||||
| 1439 | 13.8 | ||||
| 1441 | 87.2 | ||||
| 1490 | 44.3 | ||||
| 1509 | 25.6 | ||||
| 2996 | 32.2 | ||||
| 3002 | 49 | ||||
| 3009 | 11.2 | ||||
| 3022 | 10.4 | ||||
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