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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s_c1/Zn_Fe_N_din6_s_c1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.35668759; eV | |||
| 26-Mar-2024 | SP_L1TSB2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1413985; Eh | |||
| 26-Mar-2024 | SP_L1TSB2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2056.6512235; Eh | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂/In₂O₃-m-ZrO₂-configurations In₂O₃-m-ZrO₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2032.02431574; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-9vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1969.43331551; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.15062194; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -506.89336432; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Zn_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.41970931; eV | |||
 | 2-May-2023 | /Slab-models In₂O₃(111)-1vac | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1087.89410875; eV | |||
 | 2-May-2023 | /Slab-models In₆O₇-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -560.71333862; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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