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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N0/Co_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 | - | -658.75766822; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Pt_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 | - | -653.64816309; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Pt_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.80843397; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Pd_Fe_N_din6_s_c2_01 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.33224036; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.38775860; eV | |||
 | 26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2699.62568728; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2700.4888854; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W05O17H2_intsemicircle W05O17H2_intsemicircle | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.41311679; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W05O17H1_intlindqvist W05O17H1_intlindqvist | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.43876329; Eh | |||
 | 1-Mar-2023 | /Minima_Calculations/W12O42H2_intpara W12O42H2_intpara | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -18.47941202; Eh |
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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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