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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | SP_D18 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -543.2770335; Eh | |||
 | 17-Feb-2023 | /M_P_din4_x2_c3_d/Co_P_din4_x2_c3_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.62909156; eV | |||
 | 17-Jul-2022 | /intermediates Cu(100)-6x6-CuOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -559.55109053; eV | |||
| 26-Mar-2024 | UVA4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP; TD-FC | 6-31G* SDD GENECP | -1522.1136256; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Cd_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.55161134; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Os_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.02664356; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Ag_sq_C5N2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.50531066; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N3/Zn_sq_C5N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.63796984; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_c_v2/Zn_P_din4_x2_c3_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.52490667; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_c_v2/Ni_P_din4_x2_c3_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.25254937; eV |
Results 46061-46070 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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