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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Nov-2020 | GD3bjH2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -76.4257012912; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4H2O_5_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.07542931; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4H2O_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.34847730; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4H2O_6_21freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.34847730; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4O_7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.21030068; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4O_7_20freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.21030068; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4OH_5_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.39672139; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4OH_6_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.64683927; 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 | |||
![]() | 20-Nov-2020 | GD3Fe4OH_7_21freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.88386026; Eh | |||
![]() | 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 | GD3FeOHFe2FeOH_8_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.41245890; Eh | |||
![]() | 20-Nov-2020 | GD3FeOHFe2FeOH_8_21freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.41245890; Eh | |||
![]() | 20-Nov-2020 | GD3H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -76.4251353127; Eh | |||
![]() | 20-Nov-2020 | GD3largeFe4H2O_7_20from5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.53686371; Eh | |||
![]() | 20-Nov-2020 | GD3largeFe4OH_8_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.06323877; Eh | |||
![]() | 20-Nov-2020 | GD3largeFe4Or_8_19 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.39198949; Eh | |||
![]() | 21-Dec-2020 | Gd_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.01742778; Eh | |||
![]() | 21-Dec-2020 | Gd_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.58764772; Eh | |||
![]() | 15-Dec-2020 | Gd_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6797.92785858; eV |