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. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /Organic_path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.14947249; Eh | ||||
26-Oct-2017 | /Organic_path_b 1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.04401733; Eh | ||||
26-Oct-2017 | /Organic_path_b 1b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.05331892; Eh | ||||
26-Oct-2017 | /Organic_path_b 2b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15845512; Eh | ||||
26-Oct-2017 | /Path_b Mo14-N3CH2COO | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP; TZP | - | ||||
26-Oct-2017 | /Organic_path_a 1a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | - | ||||
26-Oct-2017 | /Organic_path_a 1a_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.05149871; Eh | ||||
26-Oct-2017 | /Organic_path_a 2a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15348850; 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 |
Results 1-10 of 11 (Search time: 0.002 seconds).
Discover
Subject
- 11 DFT
- 11 Geometry Optimisation
- 11 HSAB
- 11 Huisgen reaction
- 11 Keplerates
- 11 Mo132
- 11 Regioselectivity
Method
- 11 DFT