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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-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 ch3i-Ts-ts_6311+Gd_ch2lcl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -946.404173104; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3och3-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1050.10209088; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3Ts-nh2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -990.885090807; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3sh-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1333.79482398; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3Ts-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1829.95189214; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3oh-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1010.78919977; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3c6h5-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1166.60915883; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3nch33-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1109.37909467; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3och2ch3-Ts-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1089.43286264; Eh |
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