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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | h_14_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -829.12678933; eV | |||
 | 17-Jul-2025 | h_16_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -836.06189032; eV | |||
 | 17-Jul-2025 | h_17_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -839.13917059; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ag/111 ag-49X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -210.77528753; eV | |||
 | 14-Jul-2025 | OI_ternary_2a_4 | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -6738.524403005; Eh | |||
 | 14-Jul-2025 | OI_6b | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -6738.530267202; Eh | |||
 | 14-Jul-2025 | OI_5b | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -6738.585878866; Eh | |||
 | 14-Jul-2025 | 8b_EM | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -964.8212400893; Eh | |||
 | 14-Jul-2025 | 7a_EM | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -925.5442252219; Eh | |||
 | 14-Jul-2025 | 7b_EM | Aragay, Gemma | TURBOMOLE; 7 | Geometry optimization | DFT | def-SV(P) | -964.8312442965; Eh |
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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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