| Method | SCO energy/meV | structures |
|---|---|---|
| PBE | 405 | JiexiangHS.xyz, JiexiangLS.xyz |
| B3LYP | -177 | JiexiangHS.xyz, JiexiangLS.xyz |
| CASSCF(4e,5o) | -1557 | JiexiangHS.xyz, JiexiangLS.xyz |
| CASSCF(4e,5o)+NEVPT2 | -775 | JiexiangHS.xyz, JiexiangLS.xyz |
Please add your own key results to this list if applicable or create a additional tables here