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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ts1/fe_n3c1_1_ts1_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.89047277; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ts1/fe_n3c1_1_ts1_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.97806855; eV | |||
 | 21-Aug-2024 | 183W-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | 51V-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | IR_A-α-BiV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -457.032039; eV | |||
 | 21-Aug-2024 | IR_B-α-BiV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -454.581555; eV | |||
 | 21-Aug-2024 | IR_B-α-SbV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -455.574321; eV | |||
 | 21-Aug-2024 | IR_A-α-SbV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -459.929372; eV | |||
 | 21-Aug-2024 | IR_A-α-PV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -467.371564; eV | |||
 | 21-Aug-2024 | IR_B-α-PV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -458.979050; eV |
Results 88131-88140 of 103542 (Search time: 0.057 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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