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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Feb-2023 | /M_S_din4_x2_c4_b/Pt_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.51741394; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Pt_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.68996163; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Rh_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.88524507; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Rh_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.25772733; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Ru_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.18082975; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Ru_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.61053023; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Zn_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.29487085; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_b/Zn_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.86889816; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Ag_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.19593422; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Ag_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.51801366; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Au_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.60648123; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Au_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.25406585; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Cd_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.85765677; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Cd_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.21261078; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Co_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.11713360; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Co_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.60757280; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Cu_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.88213321; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Cu_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.43998121; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Fe_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.13857354; eV | ||||
16-Feb-2023 | /M_S_din4_x2_c4_c/Fe_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.68182384; eV |