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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_as_c3_163/Rh_S_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.69526973; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Ir_S_din6_as_c3_163 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.34485716; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Ir_S_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.89356595; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Rh_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.90046700; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Ru_S_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.38618853; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Rh_S_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.42899926; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Ag_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.13098082; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Ni_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.72553048; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Cd_S_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.73993035; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Ni_S_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.15188255; eV |
Results 41-50 of 11076 (Search time: 0.003 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