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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Pt/111 CH2O_2 | Morandi, Santiago | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | DFT | - | - | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Co_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.09749025; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Cu_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.41302744; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Zn_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.40778056; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Os_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.13264160; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Ru_sq_C4P2_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.89029401; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Pt_sq_C4P2_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.80205959; eV | |||
 | 26-Aug-2024 | geom9_nox2_w9_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1334.93462292; Eh | |||
| 26-Aug-2024 | geom9_nox_w10_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1088.3074075; Eh | |||
| 26-Aug-2024 | geom9_nox3_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1429.0730451; 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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