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| 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-int1 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3706.87155104; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-int4 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3706.94702285; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-int3 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -819.790792677; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-int2 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -819.789237694; 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 | /Sulfure_activation_structures s2_singlet | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -796.279781395; Eh | |||
| 9-Sep-2024 | /Sulfure_activation_structures s8-F_anion | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3285.29912020; Eh | |||
| 9-Sep-2024 | /Sulfure_activation_structures s6_hexane | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -2389.01715078; Eh |
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