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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Sep-2024 | Product_2a_ | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -968.788328845; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 TS_V-VI | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GENECP | -2772.40594491; Eh | ||||
9-Sep-2024 | NFSI-K | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -2214.90011040; Eh | ||||
9-Sep-2024 | NFSI | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1714.63168024; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 TS_II-IV | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GENECP | -2772.39721112; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 TS_VII-VIII | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GENECP | -2448.01217042; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 Int_VIII | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GENECP | -1568.14120615; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 Int_VII | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -2448.01232299; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_1 Int_VI | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1748.24205410; Eh | ||||
9-Sep-2024 | /Mecanism_Fig_2 TS_III-2a_ | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GENECP | -1992.95105680; Eh |
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