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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Mar-2024 | Li2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1161.79526451; Eh | |||
 | 11-Mar-2024 | Li1 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1161.68081983; Eh | |||
 | 11-Mar-2024 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1154.26884871; Eh | |||
 | 11-Mar-2024 | CuPS_exc | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -3572.18535888; Eh | |||
 | 11-Mar-2024 | CuPS | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3572.27994488; Eh | |||
 | 11-Mar-2024 | 5 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1343.46027720; Eh | |||
 | 11-Mar-2024 | 6 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1267.50358755; Eh | |||
 | 11-Mar-2024 | BIH_cat-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -690.653182595; Eh | |||
 | 11-Mar-2024 | BI_rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -690.181785417; Eh | |||
 | 11-Mar-2024 | BIH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -690.812818641; Eh |
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- 20 CO2
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- 20 Photocatalysis