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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /Water/adducts_water/add_ch3oh ch3oh-och3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | 6-311+G(D) | -231.037752072; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | 6-311+G(D) | - | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-sch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | 6-311+G(D) | - | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | 6-311+G(D) | - | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-sch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | 6-311+G(D) | - | ||||
13-Sep-2023 | zrcl5-H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -2349.66847119; Eh | ||||
13-Sep-2023 | ticl3_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -1439.97325660; Eh | ||||
13-Sep-2023 | ircoph32_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -905.021697627; Eh | ||||
13-Sep-2023 | tame4_H2eta1_vac | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -217.537537623; Eh | ||||
13-Sep-2023 | conh35-H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -428.818752865; Eh |
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