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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S FFH-FFH-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -348.18364858; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S H-2FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -345.48036506; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S FFH-FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -345.05463301; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-2S H-2FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -345.50227597; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-2S FFH-FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -344.92616315; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S 2FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -341.74072043; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-2S 2FF-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -341.87563257; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S FA-Ag-2S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -349.41874359; eV | |||
 | 15-Jul-2024 | /Single-Points TS2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -2782.4224062; Eh | |||
 | 15-Jul-2024 | /Single-Points ²F | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3242.7453237; Eh |
Results 56521-56530 of 104126 (Search time: 0.039 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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