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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_ch3f ch3f-nh2_6311+Gd-scan | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -195.823886181; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cl ch3cl-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -669.609282106; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oh ch3oh-och2ch3_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -270.330403108; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3i ch3i-ncch3_6311+Gdsp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -225.847225300; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oh ch3oh-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -285.216213873; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oh ch3oh-c6h5_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -347.513226193; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-c6h5_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -386.829415235; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -608.196664657; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3sh ch3sh-nch33_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -613.273670161; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -324.531440135; Eh |
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