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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2023 | /Test_stability_Fe2Co2-WK Fe2Co2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7321.94778083; Eh | ||||
6-Nov-2023 | /Co3W-WK C_Co3W(H)-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7288.33463434; Eh | ||||
6-Nov-2023 | /Co3W-WK AtoD_Co3W-OH | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7287.68450635; Eh | ||||
6-Nov-2023 | /Co2Fe2-WK J_Co2Fe2-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7321.64939622; Eh | ||||
6-Nov-2023 | /Co3W-WK D_Co3W-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7287.50341355; Eh | ||||
6-Nov-2023 | /Co2Fe2-WK L_Co2Fe2-O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7320.30851278; Eh | ||||
6-Nov-2023 | /Co3W-WK F_Co3W-O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7286.15535631; Eh | ||||
6-Nov-2023 | /Co3W-WK AtoB_Co3W(H)-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7288.15683637; Eh | ||||
6-Nov-2023 | /Co3W-WK B_Co3W(HH)-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7288.80277618; Eh | ||||
6-Nov-2023 | /Co2Fe2-WK K_Co2Fe2-OH | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7320.97065774; Eh |
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