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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_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.89182347; eV | |||
| 31-Jul-2023 | /S_carbons/tr_C4S1_C5S2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.92729250; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C5S2_d2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.40475062; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C5S2_s1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -629.92217152; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C5S2_s2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.01049444; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C5S1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.90853512; eV |
Results 11071-11076 of 11076 (Search time: 0.012 seconds).
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Subject
- 3239 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 524 Sulfur
- 278 Transition metals
- 240 Phosphorus
- 240 Porphine
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Date issued
- 2 2023
Method
- 11074 DFT