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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Dimethylsulfane/hollow_M5c-Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1126.70127839; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Co_Fe_N_din6_s_c3_024 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.84010011; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Co_Fe_N_din6_s_c3_024 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.82129862; eV | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo09O34-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo00O04-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/W W06O20-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.70723752; Eh | |||
 | 6-Sep-2024 | /PBE/W W06O20-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.72674738; Eh | |||
| 26-Aug-2024 | geom27_ee | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6614.7093593; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo H4O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2521-2422 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - |
Results 72641-72650 of 104157 (Search time: 0.045 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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