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. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Dec-2016 | /Al6Cr6_models/Cr0_0_6 Cr0_0_6 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.31547779; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr3_2_1 Cr3_2_1a | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | - | - | ||||
12-Dec-2016 | /Al6Cr6_models/Cr0_2_4 Cr_0_2_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32651486; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr1_3_2 Cr1_3_2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33224762; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr3_3_0 Cr3_3_0 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33988053; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr0_3_3 Cr0_3_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33044465; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr2_1_3 Cr2_1_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32885507; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr2_0_4 Cr2_0_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32419478; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr2_2_2 Cr2_2_2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33337025; Eh | ||||
12-Dec-2016 | /Al6Cr6_models/Cr1_2_3 Cr1_2_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33167715; Eh |
Results 11-20 of 332 (Search time: 0.002 seconds).
Discover
Subject
- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity
- 27 Actinides
- 27 CASPT2
- next >
Calculation type