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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-H-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -341.79794907; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-Clean-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -338.02850462; eV | |||
 | 1-Mar-2023 | /Minima_Calculations/W04O14H2_int W04O14H2_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.14955559; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W04O14H1_intC W04O14H1_intC | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.15902860; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Ir_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.33201170; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Fe_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.62114145; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Co_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.46360261; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Cu_tr_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.62500822; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Ru_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.50456154; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Os_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.06171550; 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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