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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2024 | /fig_s2 fig_s2_ts_s2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.7016558; Eh | |||
 | 14-Mar-2025 | TS4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.11069085; Eh | |||
 | 14-Mar-2025 | TS1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.07683631; Eh | |||
 | 14-Mar-2025 | TS3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.09807339; Eh | |||
 | 14-Mar-2025 | TS6 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -927.455712503; Eh | |||
 | 14-Mar-2025 | TS5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.09315800; Eh | |||
 | 14-Mar-2025 | TS2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.09932384; Eh | |||
 | 18-Jul-2025 | TS1 | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RCAM-B3LYP | 6-31G(D,P) | -3597.76250598; Eh | |||
 | 18-Jul-2025 | TS2 | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RCAM-B3LYP | 6-31G(D,P) | -3597.76250598; Eh | |||
 | 27-Oct-2025 | alt_ts_5_exo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1584.1127388; Eh |
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- 2 2023