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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_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 | |||
 | 4-Feb-2026 | EM_TERNARY_4b_5_TI1 | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization | DFT | def-SV(P) | -6707.716274711; Eh | |||
 | 4-Feb-2026 | TS_6a_out | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def-SV(P) | -925.3099497781; Eh | |||
 | 4-Feb-2026 | TS_6b_out | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def-SV(P) | -964.5933674972; Eh | |||
 | 4-Feb-2026 | TI_6b_SAE | Aragay, Gemma; Ballester, Pablo | - | Geometry optimization | DFT | def2-SV(P) | -6708.748326642; Eh | |||
 | 4-Feb-2026 | EM_TERNARY_4b_5_TI1_SP_TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6715.048804190; Eh | |||
 | 4-Feb-2026 | EM_TERNARY_4a_5_TI1_SP_TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6675.820731552; Eh | |||
 | 4-Feb-2026 | EM_6b(AE)_TI1_SP_TZVP | Aragay, Gemma; Ballester, Pablo | TURBOMOLE; 7.8.1 | Single point | DFT | def2-TZVP | -6715.160625772; Eh |
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