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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2018 | Compound6 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -5979.48907113; Eh | |||
 | 16-Feb-2018 | Compound7 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6267.36901769; Eh | |||
 | 16-Feb-2018 | PCo4_S2prime_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.53814518; Eh | |||
 | 20-Nov-2020 | GD2Fe4O_7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.58276659; Eh | |||
 | 7-Oct-2020 | 1a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -3616.85678352; Eh | |||
 | 16-Feb-2018 | Compound4 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -6168.78056207; Eh | |||
| 7-Oct-2020 | 2a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -3616.37762068; Eh | |||
 | 20-Nov-2020 | GD2Fe4H2O_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.72154724; Eh | |||
 | 16-Feb-2018 | Compound3apostrophe | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -6168.34694731; Eh | |||
 | 16-Feb-2018 | Compound3 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6168.37906586; Eh |
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