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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_ch3c6h5 ch3c6h5-nhcho_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-f_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -371.661365983; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -593.323629587; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oTs_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1412.50458155; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-cl_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -977.795557599; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sch2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -994.977779460; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-cn_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -610.379736256; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-f_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -617.411898099; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -691.926626316; Eh | ||||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-nh2_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -573.425034279; Eh |
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