Browsing by Author Lopez Resano, Sara
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Sep-2022 | /Cationic_system add-+-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.31335396; Eh | ||||
16-Sep-2022 | /Cationic_system i1-+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -2195.08417358; Eh | ||||
16-Sep-2022 | /Cationic_system i3-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3002.70533507; Eh | ||||
16-Sep-2022 | /Cationic_system i4-+-oss | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -2759.62091532; Eh | ||||
16-Sep-2022 | /Cationic_system i4-+s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -2759.61376956; Eh | ||||
16-Sep-2022 | /Cationic_system i4-+s-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ 6-31G* GENECP | -2759.61376956; Eh | ||||
16-Sep-2022 | /Cationic_system i4-+t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -2759.62576613; Eh | ||||
16-Sep-2022 | /Cationic_system i4-+t-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G* GENECP | -2759.62576613; Eh | ||||
16-Sep-2022 | /Cationic_system i5-+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.36815786; Eh | ||||
16-Sep-2022 | /Cationic_system i5-+-s-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.36815786; Eh | ||||
16-Sep-2022 | /Cationic_system i5-+-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.35074909; Eh | ||||
16-Sep-2022 | /Cationic_system i5-+-t-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.35074909; Eh | ||||
16-Sep-2022 | /Cationic_system i6-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.39713595; Eh | ||||
16-Sep-2022 | /Cationic_system i7-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -4186.70239308; Eh | ||||
16-Sep-2022 | /Cationic_system i9-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3312.38870215; Eh | ||||
16-Sep-2022 | /Cationic_system TS34-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3002.67947322; Eh | ||||
16-Sep-2022 | /Cationic_system TS45-+-oss-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.30832395; Eh | ||||
16-Sep-2022 | /Cationic_system TS45-+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.30422104; Eh | ||||
16-Sep-2022 | /Cationic_system TS45-+-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.31036871; Eh | ||||
16-Sep-2022 | /Cationic_system TS56-+-s-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.36275786; Eh |