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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3S/zn/0001 zn-36S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -107.52640317; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/zn/0001 zn-24S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -90.99335472; eV | |||
 | 26-Aug-2024 | geom100_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0249088; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.89558884; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.99092462; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.02881608; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/zn/0001 zn-48S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -124.16187760; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/zn/0001 zn-48S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -124.19439787; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/zn/0001 zn-36S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -107.67891789; eV | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo03O13-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - |
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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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