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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -481.77867331; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/1_layer/adsorption/slab Ni | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -51.70393761; eV | |||
 | 7-Nov-2024 | /Reactivity cube50-0-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -486.15895188; eV | |||
 | 7-Nov-2024 | /Reactivity cube75-0-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -496.58214610; eV | |||
 | 7-Nov-2024 | /Reactivity cube25-0-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -500.94513164; eV | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_237 disp_237 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61488268; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_130 disp_130 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61613637; eV | |||
| 26-Aug-2024 | w_B3LYP_6311Gdp_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -76.4521641; Eh | |||
 | 8-Nov-2024 | 55-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2174.13776125; Eh | |||
| 26-Aug-2024 | w_bp86_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -76.4148633544; 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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