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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /Path_b 1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.26802624; Eh | ||||
26-Oct-2017 | /Path_a 1a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.17197170; Eh | ||||
26-Oct-2017 | /Organic_path_a 2a_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15547296; Eh | ||||
26-Oct-2017 | /Path_a N3CH2COOH | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -2.37019365; Eh | ||||
26-Oct-2017 | /Path_a TSa | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.14261068; Eh | ||||
26-Oct-2017 | /Path_a Mo14-HC2COO | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP; TZP | - | ||||
26-Oct-2017 | /Path_a 1a_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.15213130; Eh | ||||
26-Oct-2017 | /Path_a TSa_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.12969084; Eh | ||||
7-Nov-2022 | /C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.75454152; eV | ||||
7-Nov-2022 | /C20H12S4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -237.47299769; eV |
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- 28 DFT
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- 28 Huisgen reaction
- 28 Keplerates
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- 28 Regioselectivity
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