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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | GD3Fe4Or_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -6999.97655280; Eh | |||
 | 20-Nov-2020 | Co-OH2_-4_1 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3910.83437402; Eh | |||
 | 20-Nov-2020 | Co-OH_-6_4 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3910.55270933; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-OO_-7_20decoord | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7074.27375280; Eh | |||
 | 20-Nov-2020 | bs1Fe4-SK-OO_-7_20coord | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7074.27646388; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2_TS1B2-5_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11738995; Eh | |||
 | 20-Nov-2020 | Co-OH2_-5_4 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3911.03918881; Eh | |||
 | 20-Nov-2020 | Co-O_-5_2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3909.69572417; Eh | |||
 | 20-Nov-2020 | Fe-OH2_-4_6 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3889.23530695; Eh | |||
 | 20-Nov-2020 | Co-OH_-5_1 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3910.37073060; Eh |
Results 41-50 of 86 (Search time: 0.0 seconds).