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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2022 | /M_P_rol1_din2_c1_a/Ag_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.96934050; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2/Zn_P_rol1_din2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.60675589; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2/Zn_P_rol1_din2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.11089268; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Ir_P_din4_c2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.65712651; eV | |||
| 24-Oct-2022 | dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -666.58640348; eV | |||
| 24-Oct-2022 | sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -666.51200412; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Cd_P_din4_c2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.73967124; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Cu_P_din4_c2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.61788743; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s1/Ni_P_din4_c2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.23737799; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Ag_P_din4_c2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.16001942; eV |
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- 5780 Pyridinic
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- 5770 Single Atom Catalyst
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- 11074 DFT