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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 11_b_4_21_19 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.75513082; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_14 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.79175067; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 11_b_4_21_3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.72730179; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_12 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.69533576; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 11_b_4_21_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.61323428; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 11_b_4_21_9 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.70875289; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_13 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.77439458; eV | |||
 | 6-Sep-2024 | /M06L/Mo Mo09O37-15H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Mo Mo07O31-13H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Mo Mo09O38-14H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - |
Results 4691-4700 of 101953 (Search time: 0.008 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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