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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | bs1Fe4-SK-OH_-6_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -6999.52672386; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-O_-8_19 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -6999.29953312; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-O_-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -6999.10250866; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2_TS1B1-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11737706; Eh | |||
 | 20-Nov-2020 | Co4-SK-OH-11_13 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7087.57591789; Eh | |||
 | 20-Nov-2020 | Co4-SK-OH_-10_10 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7087.40541058; Eh | |||
 | 20-Nov-2020 | Co4-SK-O-10_11 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7086.73266461; Eh | |||
 | 20-Nov-2020 | Fe4-SK-O-H2O_addTS1B-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.19819518; Eh | |||
 | 20-Nov-2020 | Fe4-SK-O-H2O_addTS1T-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.19609931; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS1T-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7075.51289733; Eh |
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