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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-May-2022 | /CuAg Cu2Ag3(110)-Ag-t-facet | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -165.72498052; eV | |||
![]() | 28-May-2022 | /CuAg Cu2Ag3(110)-Cu-t-facet | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -165.43025321; eV | |||
![]() | 28-May-2022 | /CuAg Cu2Ag3-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -89.17342575; eV | |||
![]() | 26-Jun-2020 | cube_001_4nOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -163441.800094; eV | |||
![]() | 26-Jun-2020 | cube_001_4nOOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -163875.357098; eV | |||
![]() | 26-Jun-2020 | cube_standard | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -119376.683917; eV | |||
![]() | 26-Jun-2020 | cube_standard_AFM | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -119375.203465; eV | |||
![]() | 26-Jun-2020 | cube_standard_FM | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -119389.504420; eV | |||
![]() | 26-Jun-2020 | cube_standard_NODFTD | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -119362.357772; eV | |||
![]() | 21-Nov-2022 | CuCl-edge | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -4713.70514747; eV | |||
![]() | 4-Jan-2023 | CuCl-edge-co-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2383.52849602; eV | |||
![]() | 21-Nov-2022 | CuCl-epo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2016.60691678; eV | |||
![]() | 4-Jan-2023 | CuCl-epo-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2039.77525309; eV | |||
![]() | 21-Nov-2022 | CuCl-epo2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2021.51502242; eV | |||
![]() | 4-Jan-2023 | CuCl-epo2-bridged-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2044.49336426; eV | |||
![]() | 4-Jan-2023 | CuCl-epo2-monodentate-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2044.56945017; eV | |||
![]() | 21-Nov-2022 | CuCl-H-edge | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -4718.69723899; eV | |||
![]() | 21-Nov-2022 | CuCl-H-epo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2022.36935049; eV | |||
![]() | 21-Nov-2022 | CuCl-H-epo2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2025.80709923; eV | |||
![]() | 21-Nov-2022 | CuCl-H-keto2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1984.95201194; eV |