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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS3-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.47820123; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS6_H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.50691896; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS7-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.47457262; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-sch2ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -668.472722342; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-sch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -629.146706245; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-oTs-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1085.98005338; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -589.831178423; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-c6h5-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -422.648516415; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-cf3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -528.725445019; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-cn-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -283.863055056; Eh |
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