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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/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_1_4 Cr1_1_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32353328; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr2_3_1 Cr2_3_1c | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33726434; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr2_3_1 Cr2_3_1a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33753091; 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/Cr3_2_1 Cr3_2_1 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33824358; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr3_2_1 Cr3_2_1f | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33841881; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr3_2_1 Cr3_2_1d | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33799241; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr3_2_1 Cr3_2_1e | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33862339; Eh | |||
![]() | 12-Dec-2016 | /Al6Cr6_models/Cr3_1_2 Cr3_1_2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33497243; Eh |
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