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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2023 | /Minima_Calculations/W02O7H2_int W02O7H2_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.02980293; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W05O16H1_int W05O16H1_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.84447842; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W04O14H0_int W04O14H0_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.16422129; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W01O4H1_int W01O4H1_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.80181827; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W03O11H1_intlineal W03O11H1_intlineal | Petrus, Enric | ADF; 2019; 302 | Geometry optimization | PBE | TZP | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N0/Au_tr_C4N1_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.85444277; eV | |||
 | 6-Sep-2024 | /BP86/W W12O40-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W12O40-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.65828498; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.45380431; eV |
Results 28231-28240 of 101944 (Search time: 0.015 seconds).
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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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