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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2025 | S6b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.40067464; Eh | |||
| 28-Nov-2025 | S8b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.43655560; Eh | |||
| 28-Nov-2025 | S1' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.97716892; Eh | |||
| 28-Nov-2025 | S5 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.96240537; Eh | |||
| 28-Nov-2025 | TS(S6a-S7a) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.93196119; Eh | |||
| 28-Nov-2025 | S1 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.98791360; Eh | |||
| 28-Nov-2025 | S8a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.98096072; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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