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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Feb-2026 | TI_6a_AE | Aragay, Gemma; Ballester, Pablo | - | Geometry optimization | DFT | def2-SV(P) | -6669.425462474; Eh | |||
 | 4-Feb-2026 | TI-ALKYNE_N_AEC4P | Aragay, Gemma; Ballester, Pablo | - | Geometry optimization | DFT | def2-SV(P) | -6275.906300615; Eh | |||
 | 4-Feb-2026 | TI_6b_AE | Aragay, Gemma; Ballester, Pablo | - | Geometry optimization | DFT | def2-SV(P) | -6708.752934647; Eh | |||
 | 30-Sep-2025 | pristine-B-epo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2010.26098788; eV | |||
 | 21-Apr-2026 | Ru-E-keto | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2360.35970958; eV | |||
 | 4-Feb-2026 | TI_TS_6a(AE)_def-SV(P) | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def-SV(P) | -6668.410576789; Eh | |||
 | 4-Feb-2026 | TI_TS_6b(AE)_def-SV(P) | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def-SV(P) | -6707.700778038; Eh | |||
 | 4-Feb-2026 | TI_TS_6b(AE)_SP AT TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6715.027992269; Eh | |||
 | 4-Feb-2026 | TI_TS_6a(AE)_SP AT TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6675.698507315; Eh | |||
 | 4-Feb-2026 | EM_TERNARY_4a_5_TI1 | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization | DFT | def-SV(P) | -6668.437822809; 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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