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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2024 | /Ni_211/TS TS_CO2+H__COOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -659.39029064; eV | |||
 | 27-Jul-2024 | /Ni_211/TS TS_CO__C+O | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -648.15707600; eV | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_197 disp_197 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61892646; eV | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo00O04-3H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.70205428; Eh | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2112-2011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group3S/os/0001 os-4aS2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.63041380; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/os/0001 os-4aS3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.63135442; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.05322600; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/os/0001 os-4aS4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.65298171; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.16062851; eV |
Results 72221-72230 of 104297 (Search time: 0.042 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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