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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 V06O19-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/V V03O10-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W10O32-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/os/0001 os-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.02399860; eV | |||
 | 13-Dec-2024 | add-postTS-2e_FREQ | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ CC-PVDZ GEN | -1844.97438748; Eh | |||
| 13-Dec-2024 | add-postTS-3e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1845.06011502; Eh | |||
| 13-Dec-2024 | add-preTS-2e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ CC-PVDZ GEN | -1844.99294988; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo09W02O39-0H-iso-8074080 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.15643131; Eh | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo36O128-34H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo08O35-13H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 84621-84630 of 104079 (Search time: 0.056 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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