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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_097 disp_097 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61191391; eV | |||
 | 6-Sep-2024 | /M06L/V V01O04-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 21-Jan-2025 | OI_Click7b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6738.511620933; Eh | |||
 | 21-Jan-2025 | Click_7b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -925.5065629017; Eh | |||
 | 21-Jan-2025 | Click_6c | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -964.7932118196; Eh | |||
 | 21-Jan-2025 | Click_6b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -925.5071078160; Eh | |||
 | 6-Sep-2024 | /M06L/Mo Mo09O38-16H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 20-Feb-2024 | /CsSnX3/CsSnCl3/Monoclinic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -87.06089819; eV | |||
 | 20-Feb-2024 | /CsSnX3/CsSnBr3/Tetragonal PBEsol-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -78.20802849; eV | |||
 | 20-Feb-2024 | /CsSnX3/CsSnBr3/Tetragonal PBE-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -75.40008573; eV |
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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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