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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-S10_S2-triplet s2-2-singlet-int1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -1217.94005383; 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 | |||
| 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 | |||
| 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-S9_S8-triplet s8-triplet-INT1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -3606.94058522; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-2-int1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -1217.88723136; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S10_S2-triplet s2-2-int3o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -1217.90672177; 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-S9_S8-triplet s8-triplet-INT2o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | GEN | -3606.94146329; Eh | |||
| 9-Sep-2024 | /Sulfure_activation_structures s8_triplet-open | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -3185.32105550; Eh |
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