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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c2_36/Au_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.32548952; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Au_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.81402569; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Co_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.90548101; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_35/Zn_P_din6_as_c2_35 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.15963842; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Ag_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.08394563; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Ag_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.50911153; eV | |||
 | 6-Sep-2024 | /BP86/V V01O05-6H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 20-Mar-2024 | I_N | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -697.0654082; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N3/Rh_tr_C5N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.01558694; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_34/Au_P_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.18030625; eV |
Results 26651-26660 of 100175 (Search time: 0.016 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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