Browsing by Author Penas, Francesc
Showing results 21 to 33 of 33
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Oct-2023 | RuIIbpy3_e | Penas, Francesc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.56170257; Eh | |||
 | 9-Oct-2023 | RuIIIbpy3 | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.25564214; Eh | |||
 | 9-Oct-2023 | RuIIIbpy3_e | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.37874701; Eh | |||
 | 9-Oct-2023 | TEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -517.915110045; Eh | |||
 | 6-Nov-2023 | Zr6cluster | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2396.49620907; Eh | |||
| 6-Nov-2023 | Zr6cluster_1oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2472.97922171; Eh | |||
| 6-Nov-2023 | Zr6cluster_2oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2549.44475007; Eh | |||
| 6-Nov-2023 | Zr6cluster_3oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2625.91497820; Eh | |||
| 6-Nov-2023 | Zr6cluster_4h2o_4oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3008.23375861; Eh | |||
| 6-Nov-2023 | Zr6cluster_4oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2702.36307501; Eh | |||
| 6-Nov-2023 | Zr6cluster_4oh_ts | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2702.33995662; Eh | |||
| 6-Nov-2023 | Zr6cluster_co2 | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2585.11853643; Eh | |||
| 6-Nov-2023 | Zr6cluster_oh_h | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2397.65321047; Eh |