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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_din4_x2_c5_a/Pd_P_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.74969523; eV | |||
 | 7-Mar-2024 | SP_D1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.110374; Eh | |||
 | 8-Jan-2024 | I-radical | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -295.7836004; Eh | |||
 | 8-Jan-2024 | iodide | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -295.9906771; Eh | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Cu_P_din4_x2_c4_f_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.27599737; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Rh_P_din4_x2_c4_f_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.65547179; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Pt_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.56377029; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Ni_P_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.29295979; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Co_P_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.06708087; eV | |||
| 13-Oct-2025 | /Co/100/adsorption/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -503.51911586; eV |
Results 43891-43900 of 103542 (Search time: 0.025 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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