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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Sep-2018 | Al3+-AB-peptide_AMBER98SB | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.14180437; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_CHARMM22 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.15553393; Eh | ||||
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/Cr0_1_5 Cr0_1_5 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32094304; Eh | ||||
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/Cr0_3_3 Cr0_3_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33044465; 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 | ||||
12-Dec-2016 | /Al6Cr6_models/Cr1_2_3 Cr1_2_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33167715; 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/Cr2_0_4 Cr2_0_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32419478; 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_2_2 Cr2_2_2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33337025; 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/Cr2_3_1 Cr2_3_1c | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33726434; Eh | ||||
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 | /Al6Cr6_models/Cr3_1_2 Cr3_1_2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33497243; 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_1a | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | - | - |