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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Dec-2021 | ch3cooch3-c6h5-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -500.209229006; Eh | ||||
9-Dec-2021 | ch3cooch3-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -279.996142720; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ash2-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -3238.71064571; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3c6h5-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1233.29387335; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3OTf-OTs-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1896.64036609; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3nhcho-och2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -363.802664658; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3i-OTf-ts_6311+Gd_ch2lcl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -1013.09525341; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3cf3-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1339.36893300; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3sh ch3sh-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -538.767306490; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3nhcho-och3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -324.472166002; Eh |
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