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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_ch3och3 ch3och3-i_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -166.657008156; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -231.048186654; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -255.105537344; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -329.607185965; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -309.679190041; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -492.912800109; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-och3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -270.348988384; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och3 ch3och3-sh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -554.030021814; 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) | - |
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