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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Nov-2020 | GD3bjFe4O_7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.47775661; Eh | |||
![]() | 20-Nov-2020 | GD3bjFe4OH_5_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.66540052; Eh | |||
![]() | 20-Nov-2020 | GD3bjFe4OH_6_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | LANL2DZ 6-31G(D,P) | -7000.90322949; Eh | |||
![]() | 20-Nov-2020 | GD3bjFe4OH_7_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.15039421; Eh | |||
![]() | 20-Nov-2020 | GD3bjFe4Or_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.24055678; Eh | |||
![]() | 20-Nov-2020 | GD3bjFeOHFe2FeOH_8_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.67879620; Eh | |||
![]() | 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 |