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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-ash2-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2505.63186369; Eh | ||||
9-Dec-2021 | ch3cooch3-ash2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2505.62197711; Eh | ||||
26-Feb-2024 | ch3cooch3-bpin-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -522.522833484; Eh | ||||
9-Dec-2021 | ch3cooch3-br-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -281.791231265; Eh | ||||
9-Dec-2021 | ch3cooch3-br-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -281.780778416; Eh | ||||
9-Dec-2021 | ch3cooch3-c6h5-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -500.212680738; Eh | ||||
9-Dec-2021 | ch3cooch3-c6h5-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -500.209229006; Eh | ||||
26-Feb-2024 | ch3cooch3-cch-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -345.236219247; Eh | ||||
9-Dec-2021 | ch3cooch3-cf3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -606.290820161; Eh | ||||
9-Dec-2021 | ch3cooch3-cf3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -606.283299685; Eh | ||||
26-Feb-2024 | ch3cooch3-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -308.360261200; Eh | ||||
9-Dec-2021 | ch3cooch3-cl-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -728.844207580; Eh | ||||
9-Dec-2021 | ch3cooch3-cl-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -728.832717049; Eh | ||||
9-Dec-2021 | ch3cooch3-cn-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -361.432577414; Eh | ||||
9-Dec-2021 | ch3cooch3-cn-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -361.423118788; Eh | ||||
26-Feb-2024 | ch3cooch3-co-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -381.687128081; Eh | ||||
9-Dec-2021 | ch3cooch3-cooch3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -497.154573425; Eh | ||||
9-Dec-2021 | ch3cooch3-cooch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -497.135254883; Eh | ||||
9-Dec-2021 | ch3cooch3-f-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -368.472834792; Eh | ||||
9-Dec-2021 | ch3cooch3-f-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -368.459628474; Eh |