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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_ch3nh2 ch3nh2-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -327.643963451; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cl_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -654.808579180; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cf3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -532.238095960; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-sch3_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -534.146471255; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-sh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -593.354702537; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cf3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -552.153166717; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-nh2_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -151.921241418; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-cl_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -556.292071553; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -287.392765562; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-i_6311+Gd_ch2cl2-3sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | - |
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