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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Dec-2016 | /Al6Cr6_models/Cr3_0_3 Cr3_0_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33017311; Eh | ||||
12-Dec-2016 | /Zn2Al12 Al12Zn2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -20.64036361; Eh | ||||
12-Dec-2016 | /ZnAl12 ZnAl12 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34891592; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr2_3_1 Cr2_3_1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33755011; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr1_0_5 Cr1_0_5 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.31988896; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr1_1_4 Cr1_1_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32353328; Eh | ||||
26-Oct-2017 | /Organic_path_a TSa_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02771758; Eh | ||||
26-Oct-2017 | /Path_b HC2COOH | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization Minimum | DFT | DZP | -1.65410198; Eh | ||||
26-Oct-2017 | /Path_b TSb | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.13979688; Eh | ||||
26-Oct-2017 | /Path_b 1b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | - |
Results 21-30 of 273 (Search time: 0.002 seconds).
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Subject
- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity