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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_ch3oTs ch3Ts-Ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1830.00642927; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3oTs-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1272.69865414; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -287.396510980; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oh ch3oh-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -270.366981757; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oh ch3oh-br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -129.112518794; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3i ch3i-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -389.151085872; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oh ch3oh-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -290.295827514; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3i ch3i-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -151.343751035; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3i ch3i-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -205.918070756; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3i ch3i-c6h5_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -283.070712650; Eh |
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