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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/TS_water ch3ooh-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -202.435943096; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nch33-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -225.831312756; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nhcho-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -220.775429731; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3sch2ch3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -528.897232919; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3och2ch3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -205.906285440; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3cf3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -389.142715950; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3c6h5-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -283.065171786; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3i-Ts-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -946.415609832; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ph2-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -393.981617171; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3hcooo-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -315.821057939; Eh |
Results 41-50 of 2188 (Search time: 0.003 seconds).