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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | cHT_anion_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -884.9289027; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | TS(3Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7401465; Eh | |||
 | 15-Dec-2021 | TS(3Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.738513; Eh | |||
 | 15-Dec-2021 | TS(3Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7308121; Eh | |||
 | 15-Dec-2021 | TS(3Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.733393; Eh | |||
 | 15-Dec-2021 | int(2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7641779; Eh | |||
 | 15-Dec-2021 | int(2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7628332; Eh | |||
 | 15-Dec-2021 | TS(2Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7469154; Eh | |||
 | 15-Dec-2021 | TS(2Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7440546; Eh |
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- 46 biradical
- 46 Cycloaddition
- 46 Rhodium
- 46 Spiro compounds
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- 46 Gaussian
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