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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /DCM/TS_DCM ch3sch3-seh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2880.30818717; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sch3-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -876.965797479; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sch3-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1373.10986706; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-br-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -2455.37986502; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-cl-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2902.43071115; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-f-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2542.05428733; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -2453.59583837; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-nh2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2498.08465168; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-och2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2596.62719501; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2517.98356740; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -3403.82397845; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-seh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -4844.32993650; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2840.98990205; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3seh-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -3337.13527970; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -452.038961785; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-cl-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -899.089826558; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -450.254641922; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-nh2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -494.746629147; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-och2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -593.289218720; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-och3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -553.958626114; Eh |