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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Dec-2021 | TS(int2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7513352; Eh | ||||
15-Dec-2021 | TS(2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7444624; Eh | ||||
15-Dec-2021 | TS(int2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.754274; Eh | ||||
15-Dec-2021 | TS(2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7470365; Eh | ||||
15-Dec-2021 | 2g_(from_endo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.8159023; Eh | ||||
15-Dec-2021 | 2g_(from_exo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.8159023; Eh | ||||
15-Dec-2021 | cHT_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -884.8796806; Eh | ||||
15-Dec-2021 | cHT_cation_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -884.6521004; Eh | ||||
15-Dec-2021 | TS(2Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.739152; Eh | ||||
15-Dec-2021 | TS(2Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7365712; Eh |
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- 46 biradical
- 46 Cycloaddition
- 46 Spiro compounds
- 46 stepwise