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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/Nb Nb04O13-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb05O14-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb04O12-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ir/111 ir-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -461.82677519; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo08W04O40-2H-iso-159673080 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.28868985; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo04W07O39-2H-iso-2177330 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.48106855; Eh | |||
 | 13-May-2024 | /Water H4O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06455822; Eh | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo02O07-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2522-2425 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 27-Jul-2024 | /Ni_110/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 | - | -462.19057307; eV |
Results 80911-80920 of 104124 (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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