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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 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_2 TS_III-2a_ | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GENECP | -1992.95105680; 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_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 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 | /Mec_Figure-S10_S2-triplet s2-2-ts2o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31G(D,P) GEN | -1217.87784590; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-singlet-ts1n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -1217.85192817; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-TS3n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.95139578; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-triplet-TS1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31G(D,P) GEN | -3606.90096380; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-2-ts1n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31G(D,P) GEN | -1217.86175039; Eh |
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