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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Feb-2019 | Ph-rad | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(d,p) | -231.388259783; Eh | ||||
5-Feb-2019 | I13-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -783.090432082; Eh | ||||
5-Feb-2019 | I14-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -884.049823702; Eh | ||||
5-Feb-2019 | I11-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -872.449143083; Eh | ||||
5-Feb-2019 | I12-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -546.333606506; Eh | ||||
5-Feb-2019 | I16-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -794.750388488; Eh | ||||
5-Feb-2019 | I15-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -557.963411864; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-d-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.84799313; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1749.01096832; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-q-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.81743254; Eh |
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