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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2024 | /Mecanism_Fig_1 Int_V | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -2772.44996548; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_1 Int_II | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -458.419831314; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_1 Int_IV | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -557.538368105; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_2 Int_III | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GENECP | -1992.98132274; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_2 TS_I-III | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GENECP | -1992.97148313; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_2 Int_I | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GENECP | -1534.53113458; Eh |
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