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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Dec-2021 | ch3nh3-cn-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -189.304383826; Eh | ||||
9-Dec-2021 | ch3nh3-f-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -196.344264337; Eh | ||||
9-Dec-2021 | ch3nh3-och3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -211.598601976; Eh | ||||
9-Dec-2021 | ch3nh3-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -172.290881436; Eh | ||||
9-Dec-2021 | ch3nh3-ooh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -247.456158845; 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 | /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 | /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 TS56-Cl-s-N | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.74128486; 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 |
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- 1155 Gaussian