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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Oct-2020 | 4c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2142.73816963; Eh | |||
| 7-Oct-2020 | 3c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1954.16635197; Eh | |||
| 7-Oct-2020 | 7c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2067.38229194; Eh | |||
| 7-Oct-2020 | 6c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2143.82360605; Eh | |||
 | 16-Feb-2018 | PCo4_S1prime_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7087.26843352; Eh | |||
 | 20-Nov-2020 | Fe4-SK-OH2_-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.07571755; Eh | |||
 | 20-Nov-2020 | GD3Fe4OH_7_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.88386026; Eh | |||
 | 16-Feb-2018 | PCo4_S1_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.79384448; Eh | |||
 | 20-Nov-2020 | GD2FeOHFe2FeOH_8_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.78329308; Eh | |||
 | 20-Nov-2020 | Fe4-SK-OH2_-5_22 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.64039006; Eh |
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