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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/amides/au/111 au-49X7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.33767337; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/au mol19 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -799.30033182; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/au mol41 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -847.37214870; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/gas 37X4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.52948564; eV | |||
 | 19-Mar-2026 | /VMo V01Mo09O31-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.76839571; Eh | |||
| 19-Mar-2026 | /W W04O15-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66334591; Eh | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-263-OCHCH2-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1909.84694436; eV | |||
 | 6-Sep-2024 | /BP86/Mo Mo07O31-12H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Mo Mo07O31-14H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Mo Mo07O24-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - |
Results 54581-54590 of 104126 (Search time: 0.032 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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