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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_ch3nh2 ch3nh2-cn_6311+Gd_ch2cl2-feq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | - | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3f ch3f-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -309.247579367; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3f ch3f-sch2ch3_6311+Gdsp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -617.377263675; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3f ch3f-nh2_6311+Gdsp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -195.823555827; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-och2ch3_6311+Gd_ch2cl2_5sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -363.850675721; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-sch2ch3_6311+Gd_ch2cl2_3sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -686.863066618; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-br_6311+Gd_ch2cl2-1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -222.622667907; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-c6h5_6311+Gd_ch2cl2-4sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -441.031557658; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-cf3_6311+Gd_ch2cl2-1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -547.109266449; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-nh2_6311+Gd_ch2cl2-1sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -265.309373099; Eh |
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