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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jun-2022 | /Frequencies Oxazolidinone | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -139.29714531; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.75500462; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -354.18309106; eV | |||
 | 1-Mar-2023 | /TransitionState_Calculations/h2w2o8_ts2 h2w2o8_ts2 | Petrus, Enric | ADF; 2019 | Transition state | PBE | TZP | -3.61176910; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Rh_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.44811454; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ir_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.94256577; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Co_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.99350703; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ir_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.94256577; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Cu_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.02632919; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Os_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.25682118; eV |
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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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