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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2024 | Int_N_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -850.0174096; Eh | |||
 | 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Pt_P_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.15705894; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Ru_P_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.58097459; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Ni_P_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.65757052; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Ni_P_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.60972209; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Au_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.55830509; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Zn_P_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.71136276; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Cu_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.93421297; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Cd_P_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.60950250; eV | |||
 | 8-Jan-2024 | cu2-nh | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2575.6960058; Eh |
Results 28021-28030 of 101944 (Search time: 0.014 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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