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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-singlet-int1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1217.88318809; 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-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-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-singlet-TS1o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.89614257; 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_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-S9_S8-triplet s8-singlet-TS2n | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -3606.95307764; Eh | |||
| 9-Sep-2024 | /Mec_Figure-S9_S8-triplet s8-singlet-INT2o | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3606.95062437; Eh |
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