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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS1B-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7075.50721626; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS2-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7151.96746490; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-OH2_-6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7000.22662587; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-OH_-7_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -6999.77492492; Eh | |||
 | 20-Nov-2020 | Fe4-SK-O-OH2_TS1B-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.15567806; Eh | |||
 | 20-Nov-2020 | Fe4-SK-O-OH2_TS1T-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.15647586; Eh | |||
 | 20-Nov-2020 | O2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -150.316691773; Eh |
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