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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2023 | /Minima_Calculations/W01O6H6_int W01O6H6_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.84818052; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Fe_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.62114145; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Ir_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.33201170; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Co_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.46360261; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Cu_tr_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.62500822; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Cd_tr_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.57077955; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Ru_tr_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.50456154; eV | |||
 | 26-Aug-2024 | geom127_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5238731; Eh | |||
| 26-Aug-2024 | geom72_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4024017; Eh | |||
| 26-Aug-2024 | geom1_w10_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -764.371319004; 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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