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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ru/0001 C2HO_3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 8-Jan-2024 | pivalic-acid | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -347.1864537; Eh | |||
 | 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Au_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 | - | -615.47003657; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Os_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 | - | -621.86046392; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Fe_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 | - | -620.14713171; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Zn_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 | - | -612.52670589; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Pd_P_din4_x2_c4_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.96122857; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Os_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 | - | -622.44575234; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Au_P_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.05285360; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Pt_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 | - | -619.15742082; eV |
Results 45971-45980 of 104079 (Search time: 0.027 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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