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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jan-2021 | /Optimizations TS1-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G* GENECP | -1748.96058500; Eh | ||||
28-Jan-2021 | /Optimizations TS2-Co+-d | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.83273464; Eh | ||||
28-Jan-2021 | /Optimizations TS1-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.96733843; Eh | ||||
28-Jan-2021 | /Optimizations TS3-+2-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.60651583; 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 | ||||
16-Sep-2022 | /Cl_system TS45-Cl-oss-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68464583; 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 | /Cl_system TS45-Cl-s-c | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.66943279; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68868397; Eh |
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