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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Dec-2021 | ch3cooch3_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -268.478302679; Eh | ||||
9-Dec-2021 | ch3cooh_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -229.141817181; Eh | ||||
9-Dec-2021 | ch3coo_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -228.714695141; Eh | ||||
9-Dec-2021 | ch3nh3_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -96.3590145011; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3Ts-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1010.83698200; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3sh ch3sh-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -531.728920464; Eh | ||||
30-Sep-2021 | /Water/ch3-EG_LG_water ch3cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -377.687211014; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3nh2 ch3nh2-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -250.495739362; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3sh ch3sh-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -776.574576633; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3sh ch3sh-br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -452.085375600; Eh |
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