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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_ch3och3 ch3och3-c6h5_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -386.829415235; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -608.196664657; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -255.093970584; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3oh ch3oh-cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -576.162540428; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-och2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -593.312703290; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-nch33_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -613.273670161; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3oh ch3oh-sh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -514.708587859; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -492.907118268; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -231.005965969; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-oTs_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1333.85127921; Eh |
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