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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo36O128-34H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo36O128-33H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_23 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.34430853; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_30 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.55266764; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_27 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.49348845; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_31 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.56743264; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_38 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.41169774; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_26 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.23797585; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_33 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.28371067; eV | |||
 | 6-Sep-2024 | /M06L/Mo Mo09O37-14H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - |
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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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