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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom81_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7841233; Eh | |||
| 26-Aug-2024 | geom81_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0254007; Eh | |||
 | 21-Jan-2025 | OI_Click6b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6738.574734704; Eh | |||
 | 21-Jan-2025 | OI_Click6c | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6777.879199661; Eh | |||
 | 21-Jan-2025 | OI_Click7b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6738.511620933; Eh | |||
 | 21-Jan-2025 | Click_7b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -925.5065629017; Eh | |||
 | 21-Jan-2025 | Click_6c | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -964.7932118196; Eh | |||
 | 21-Jan-2025 | Click_6a | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -886.2209795850; Eh | |||
 | 21-Jan-2025 | Click_6b | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -925.5071078160; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ir/111 ir-15N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.15017543; eV |
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- 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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