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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_ch3sch3 ch3sch3-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -571.052765237; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -553.996959541; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-nh2_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -534.096646286; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -938.468599455; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-sch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -916.323188507; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-och2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -348.978330819; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3_hooch_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -458.898977132; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-oh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -270.336963215; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-i_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -107.461310429; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-oh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -171.820362343; Eh |
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