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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/Nb Nb01O05-3H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Nb Nb01O04-4H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 29-Jan-2024 | Zr_Int3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 19-Mar-2026 | /PTaW P01Ta02W10O40-1H-iso-12 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.41414989; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C4H8O3_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -500.40690162; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C3H7NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.40044946; eV | |||
 | 25-Jun-2024 | /Intermediates/Ru/0001 C2H5O_1 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ir/111 C2H3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cd/0001 cd-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -126.47150866; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ru/0001 ru-2612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.68314469; eV |
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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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