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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/Nb Nb06O19-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb06O19-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Nb Nb05O16-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 26-Aug-2024 | geom8_nox2_w10_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1411.8910547; Eh | |||
| 26-Aug-2024 | geom8_LLT_nox2_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1029.135788; Eh | |||
 | 6-Sep-2024 | /M06L/Nb Nb01O04-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom8_LLT_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -382.1494241; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cu/111 cu-37N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -232.90428696; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo06W05O39-2H-iso-1466940 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.36471169; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo04W05O31-3H-iso-23113 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.60595598; Eh |
Results 78531-78540 of 104126 (Search time: 0.049 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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