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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Sep-2022 | /Retention/MECP5trans MECP5-Cl-trans-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3569.8256095; Eh | ||||
16-Sep-2022 | /Cl_system i1-Cl-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -2655.46117883; Eh | ||||
16-Sep-2022 | /MECP/MECP4/Cat SP-MECP-4-+-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -2760.2575414; 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 i6-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.39713595; Eh | ||||
16-Sep-2022 | /Cl_system i6-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.76759517; Eh | ||||
16-Sep-2022 | /Cl_system i2-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -2345.77725685; 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 | /Cl_system i3-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3463.07891043; Eh | ||||
16-Sep-2022 | /Cl_system TS34-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3463.05838201; Eh |
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