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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Feb-2024 | ch3cooch3-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -269.048775362; Eh | ||||
9-Dec-2021 | ch3cooch3-hcooo-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -532.966286667; Eh | ||||
9-Dec-2021 | ch3cooch3-hcooo-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -532.944261936; Eh | ||||
9-Dec-2021 | ch3cooch3-i-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -280.010559682; Eh | ||||
9-Dec-2021 | ch3cooch3-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -279.996142720; Eh | ||||
9-Dec-2021 | ch3cooch3-nch33-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -442.977838241; Eh | ||||
9-Dec-2021 | ch3cooch3-nch33-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -442.978347944; Eh | ||||
9-Dec-2021 | ch3cooch3-nh2-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -324.500929632; Eh | ||||
9-Dec-2021 | ch3cooch3-nh2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -324.488042682; Eh | ||||
9-Dec-2021 | ch3cooch3-nh3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -325.025695108; Eh | ||||
9-Dec-2021 | ch3cooch3-nh3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -325.019783392; Eh | ||||
9-Dec-2021 | ch3cooch3-nhcho-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -437.919783280; Eh | ||||
9-Dec-2021 | ch3cooch3-nhcho-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -437.899061397; Eh | ||||
26-Feb-2024 | ch3cooch3-o-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -343.812283202; Eh | ||||
9-Dec-2021 | ch3cooch3-och2ch3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -423.053534642; Eh | ||||
9-Dec-2021 | ch3cooch3-och2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -423.032401716; Eh | ||||
9-Dec-2021 | ch3cooch3-och3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -383.724865265; Eh | ||||
9-Dec-2021 | ch3cooch3-och3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -383.701843675; Eh | ||||
9-Dec-2021 | ch3cooch3-oh-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -344.417653339; Eh | ||||
9-Dec-2021 | ch3cooch3-oh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -344.388334990; Eh |