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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jul-2020 | AC_freq_TS_BrCH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.94632846; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_2xOvac11 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.94147009; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P1/Os_tr_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.39730280; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P1/Pd_tr_C4P0_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.16225599; eV | |||
 | 20-Jul-2017 | /C2H2_to_C2H4 111_C2H3+H | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1128.58769574; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_2xOvac4 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.65524927; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_2xOvac3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.64891643; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_adIn8 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.51395303; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_adIn7 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.25552361; eV | |||
 | 20-Jul-2017 | /surfaces In2O3(111)_adIn5 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1097.46666015; eV |
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- 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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