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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-ph2_6311+Gd_ch2cl22 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -438.554922336; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-sch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -632.663072671; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-och3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -211.132231519; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-f_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -294.424965186; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-sh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -494.838062263; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nhcho_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -383.784691554; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -368.939676457; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-br_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -207.750422659; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-f_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -314.340664353; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nh2 ch3nh2-sch2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -573.474050186; Eh |
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