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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/Ta Ta24O72-09H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta Ta09O27-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Ta Ta07O22-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 8-May-2024 | /CoWO4/CWO_dft-U_conv DFT_U6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -99.70195740; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Ni_Fe_N_din6_s_c3_024 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.47135861; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Ni_Fe_N_din6_s_c3_024 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.43155654; eV | |||
| 5-Nov-2025 | /Gas_Phase_Molecules Glycerol | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -76.24567075; eV | |||
| 26-Aug-2024 | geom280_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9599056; Eh | |||
 | 6-Sep-2024 | /PBE/V V01O05-6H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.32026343; Eh | |||
 | 6-Sep-2024 | /PBE/V V01O05-5H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.35780121; Eh |
Results 72601-72610 of 104157 (Search time: 0.047 seconds).
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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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