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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom49_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -687.9051986; Eh | |||
| 26-Aug-2024 | acoow2_opt | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G | -381.864001309; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_c/Pd_S_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.20898308; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Cd_S_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.80318531; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Fe_S_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.42240037; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Os_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.34228134; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Pd_sq_C4S2_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.64979377; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Pd_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.27474493; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Cu_S_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.47926818; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Cd_S_din4_x2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.55695602; eV |
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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
- 3954 Copper
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