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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_Figure-S9_S8-triplet s8-singlet-int1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.94918634; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-INT1n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.96008761; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion Product_O | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1218.00018452; 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-ts1n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3706.85856368; Eh | |||
| 9-Sep-2024 | /Mec_Figure2_S8-F_anion f8-ts5 | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3706.94303476; Eh | |||
| 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_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 | /Sulfure_activation_structures s8_singlet-ring | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3185.33777381; Eh | |||
| 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 |
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