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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Apr-2020 | Pd111_orth_small-hb | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.40840774; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C4H8O2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -435.63497228; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C3H7NO_6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -423.23393016; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C9H7N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -487.34915311; eV | |||
 | 6-Sep-2024 | /BP86/Nb Nb03O10-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C2H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 19-Mar-2026 | /SiTaW Si01Ta01W08O31-1H-iso-18 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -13.53578854; Eh | |||
| 19-Mar-2026 | /SiTaW Si01Ta01W04O19-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.43922139; Eh | |||
| 19-Mar-2026 | /PTaW P00Ta02W01O09-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.06521580; Eh | |||
| 19-Mar-2026 | /W W03O10-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.31327507; Eh |
Results 30031-30040 of 103542 (Search time: 0.018 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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