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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_ch3nhcho ch3nhcho-och3_6311+Gd_ch2cl2-3sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -324.518595680; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-nhcho_6311+Gd_ch2cl2-1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -378.732659741; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-cn_6311+Gd_ch2cl2-1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -302.264346486; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-oh_6311+Gd_ch2cl2-4sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -285.209406475; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-nch33_6311+Gd_ch2cl2_1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -652.599615169; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cn ch3cn-cn_6311+Gd-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -225.789686836; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_nchh3_6311+Gdsp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -552.223661282; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -547.145731225; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-c6h5_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -609.444324889; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -547.145441504; Eh |
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