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. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /Water/TS_water ch3f-och3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -255.043673866; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3f-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -215.736416131; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3f-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -151.327314453; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3och3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -166.577376179; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3oh-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -127.271629792; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3sch3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -489.571622076; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3sh-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -450.258930634; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3i-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -64.6510929443; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3i-cl-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -511.703765086; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3i-nh2-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -107.353389178; Eh |
Results 31-40 of 1415 (Search time: 0.002 seconds).
Discover
Calculation type