Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Dec-2021 | ch3cooh-f-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -329.139883482; Eh | ||||
9-Dec-2021 | nh3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -56.5796384472; Eh | ||||
9-Dec-2021 | nh3_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -56.5804402047; Eh | ||||
9-Dec-2021 | ch3cooh-sch2ch3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -706.707329398; 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 | ||||
9-Dec-2021 | ch3cooh-ash2-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2466.29857170; Eh | ||||
9-Dec-2021 | ch3nh3-och3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -211.586879559; Eh | ||||
9-Dec-2021 | ch3nh3-oh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -172.273472349; Eh | ||||
9-Dec-2021 | ch3cooch3_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -268.478302679; Eh | ||||
9-Dec-2021 | ch3cooh_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -229.141817181; Eh |
Results 5871-5880 of 7358 (Search time: 0.008 seconds).