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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/adducts_DCM/add_ch3nch33 ch3nch33-sh_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -613.270473631; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-Ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1166.75453238; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-och3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -386.883497540; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-cl_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -732.045202932; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-oh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -347.573568198; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -446.176252216; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cl_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -674.724146909; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3f-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -371.546594925; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -388.868816179; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-Ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1109.43583117; Eh |
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