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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/Ru_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 | - | -614.32605480; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Rh_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 | - | -613.02747598; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Os_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 | - | -615.19982925; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_123/Ag_P_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.79554423; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Cu_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 | - | -608.71006344; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Pd_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 | - | -610.49918081; eV | |||
 | 20-Mar-2024 | Int_N | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.5371301; Eh | |||
 | 20-Mar-2024 | A_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -422.1883047; Eh | |||
 | 20-Mar-2024 | N_N | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -427.8090602; Eh | |||
 | 20-Mar-2024 | Imine | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -483.1535656; Eh |
Results 27301-27310 of 101944 (Search time: 0.017 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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