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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /S_carbons/sq_C4S1_C5S0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -612.54582092; eV | |||
 | 31-Jul-2023 | /S_carbons/tr_C4S0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -618.06503066; eV | |||
 | 31-Jul-2023 | /S_carbons/tr_C4S0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -618.04037826; eV | |||
 | 31-Jul-2023 | /S_carbons/tr_C4S2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -620.42747998; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Ni_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.25306667; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Cd_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.62755397; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Cd_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.24174708; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Cu_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.00304207; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Cu_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.44812617; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Fe_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.80772038; eV |
Results 30271-30280 of 101953 (Search time: 0.022 seconds).
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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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