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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2023 | /P_carbons/tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.37425594; eV | ||||
31-Jul-2023 | /S_carbons/tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.26975434; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P1_C5P1_s dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.04755833; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P0_C5P2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.41782441; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P1_C5P2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.36840881; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P0_C5P1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.16813690; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P1_C5P2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.36707570; eV | ||||
31-Jul-2023 | /S_carbons/tr_C5S3 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.21587160; eV | ||||
31-Jul-2023 | /P_carbons/sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.33117622; eV | ||||
31-Jul-2023 | /S_carbons/sq_C5S2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.75303913; eV |
Results 11051-11060 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