Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-ts4 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3706.90865493; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-TS1n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.89614257; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-ts2-in | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3706.86900773; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-ts1 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3706.86412040; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-ts3 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -819.780366064; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-singlet-ts1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -1217.85999853; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-TS3o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.94136830; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-TS2o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.94356200; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-2-ts1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31G(D,P) GEN | -1217.87767244; Eh |
Results 141-149 of 149 (Search time: 0.001 seconds).
Discover
Subject