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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Sep-2021 | SCO_B3LYP_S10_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2719.13106035; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S8_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2791.18183607; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S10_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2719.13203843; Eh |
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- 33 Iron
- 33 Spin crossover
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- 33 Gaussian