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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_din4_x2_c4_a_v2/Os_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.00845058; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Co_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.64304514; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Rh_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.22473619; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Ir_S_din4_x2_c4_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.96611924; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Co_S_din4_x2_c4_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.79981954; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Pd_S_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.91543081; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Ag_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.24746160; eV | |||
| 26-Aug-2024 | azido_HLT_b3lyp_6311Gdp_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -526.4817674; Eh | |||
| 26-Aug-2024 | geom4_nox_w12_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1241.2685481; Eh | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au24Ags_SH-SH_H_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - |
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Subject
- 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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