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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Dec-2016 | /CeEr CeEr | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.58336157; Eh | ||||
4-Jan-2022 | CeErCe | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
4-Jan-2022 | CeErEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
12-Dec-2016 | /CeGd CeGd | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -28.00796380; Eh | ||||
4-Jan-2022 | CeHoCe | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
4-Jan-2022 | CeHoHo | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
12-Dec-2016 | /CeLa CeLa | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.68150899; Eh | ||||
4-Jan-2022 | CeLuCe | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
4-Jan-2022 | CeLuLu | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | ||||
16-Apr-2019 | CeO2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1174.79059324; eV | ||||
24-Aug-2020 | ceo2_111_pristine | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -289.24834594; eV | ||||
4-Jun-2019 | CeO2_2OH | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -301.23686268; eV | ||||
4-Jun-2019 | CeO2_clean-surface | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -291.85831685; eV | ||||
4-Jun-2019 | CeO2_OH-HCe | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -298.00257828; eV | ||||
29-May-2020 | CeO2_Surface | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.77726863; eV | ||||
17-Apr-2019 | /CeO2_surfaces CeO2_100_4x4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1537.87326345; eV | ||||
17-Apr-2019 | /CeO2_surfaces CeO2_110_2x3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -726.70294359; eV | ||||
17-Apr-2019 | /CeO2_surfaces CeO2_110_3x3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1090.05526455; eV | ||||
17-Apr-2019 | /CeO2_surfaces CeO2_110_3x4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1453.41194058; eV | ||||
17-Apr-2019 | /CeO2_surfaces CeO2_111_4x4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1174.79059324; eV |