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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_c3_254/Ag_P_din6_as_c3_254 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.54179102; eV | |||
 | 7-Mar-2024 | SP_TSB6transoid | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1563.4548003; Eh | |||
 | 7-Mar-2024 | SP_TSbC6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1791.9577974; Eh | |||
 | 7-Mar-2024 | SP_TSbB6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1563.4495271; Eh | |||
 | 7-Mar-2024 | SP_TSbD6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1371.6537195; Eh | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au23Ag2ks_SH-SH_H_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
| 17-Feb-2023 | /M_P_din6_as_c3_253/Co_P_din6_as_c3_253 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.40978060; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_253/Cu_P_din6_as_c3_253 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.94379313; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_253/Co_P_din6_as_c3_253 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.92187597; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_071 disp_071 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61738925; eV |
Results 46341-46350 of 104079 (Search time: 0.028 seconds).
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- 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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