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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | GD3bjFe4O_7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.47775661; Eh | |||
 | 20-Nov-2020 | Fe4-SK-OOH2-OH2_prodTS2-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7152.61513293; Eh | |||
 | 20-Nov-2020 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -76.4251273544; Eh | |||
 | 20-Nov-2020 | Fe4-SK-OOH-OH2_-7_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7152.00153996; Eh | |||
 | 20-Nov-2020 | GD3bjFe4H2O_5_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.34118358; Eh | |||
 | 20-Nov-2020 | Fe4-SK-O-OH2_TS2-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7152.61042869; Eh | |||
 | 20-Nov-2020 | GD3bjFe4H2O_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.61513224; Eh | |||
 | 20-Nov-2020 | Fe4-SK-OOH_-7_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7075.55886203; Eh | |||
 | 28-Jan-2023 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -76.4197374080; Eh | |||
 | 28-Jan-2023 | O2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -150.320040194; Eh |
Results 91-100 of 101 (Search time: 0.001 seconds).