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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/SP i1-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -2195.6444262; Eh | ||||
16-Sep-2022 | /Cationic_system/SP i4-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -2760.2608244; Eh | ||||
16-Sep-2022 | /Cationic_system/SP i7-+-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -4187.6544063; Eh | ||||
16-Sep-2022 | /Cationic_system/SP i6-+-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.1161943; Eh | ||||
16-Sep-2022 | /Cationic_system/SP TS45-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.0308368; Eh | ||||
16-Sep-2022 | /Cationic_system/SP TS56-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.0807128; 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 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 i5-+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.36815786; Eh | ||||
16-Sep-2022 | /Cl_system/SP i3-Cl-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3463.8249605; Eh |
Results 6441-6450 of 7358 (Search time: 0.009 seconds).