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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/V V01O05-5H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/V V02O07-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/V V03O10-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/V V05O16-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 7-Jan-2025 | /Heptane-cleavage/RuNi RuNi-C3allyl-C1-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1406.97555767; eV | |||
 | 7-Jan-2025 | /Heptane-cleavage/RuNi RuNi-C1-C2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 7-Jan-2025 | /Heptane-cleavage/RuNi RuNi-C3allyl | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 21-Jan-2025 | azido(ethyl)_pyridine-N-oxide | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -565.3233968004; Eh | |||
 | 21-Jan-2025 | azido(methyl)_pyridine-N-oxide | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -526.0345526068; Eh | |||
 | 21-Jan-2025 | Ethynyl_pyridine_N-oxide_5 | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -399.3480866517; Eh |
Results 3571-3580 of 101944 (Search time: 0.005 seconds).
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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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