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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | V_Int5_LB_N | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int4_LB_N | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_LB_N | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_Int2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int0_LB | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Os_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.46025679; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Pd_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.51570006; eV | |||
 | 13-Apr-2023 | /redCO2 Cu(711)-2AD-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.22934748; eV | |||
 | 13-Apr-2023 | /DOS Cu(111)-2AD-DOS | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -134.72954258; eV | |||
 | 13-Apr-2023 | /DOS Cu(711)-DOS | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -169.00933387; 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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