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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c2_g_v2/Ni_P_din4_x2_c2_g_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.13639175; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g_v2/Ag_P_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.15873651; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Ir_P_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.96306070; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Au_P_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.99459422; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Rh_P_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.34225921; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g/Pd_P_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.57983034; eV | |||
| 26-Aug-2024 | geom1_w11_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -840.809314118; Eh | |||
| 26-Aug-2024 | geom13_nox2_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1334.9048564; Eh | |||
| 26-Aug-2024 | geom13_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4637969; Eh | |||
| 26-Aug-2024 | geom46_w3_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -3602.3560962; Eh |
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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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