Calculated energy difference between LS and HS states for Cr(TBOS)2(XyNC)n (n = 0–4) species.
| Entry | Siloxides | Isocyanides | E LS − EHS, eV |
|---|---|---|---|
| 4L | 2 | 4 | −1.4 |
| 3L | 2 | 3 | −0.2 |
| 2L-cis | 2 | 2 (cis) | 0.3 |
| 2L-trans | 2 | 2 (trans) | 1.0 |
| 1L | 2 | 1 | 1.5 |
| 0L | 2 | 0 | 1.2 |
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