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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Jul-2022 | isomerization_reactant_complex_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2484.53538139; Eh | |||
 | 5-Jul-2022 | isomerization_reactant_complex_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2370.10153266; Eh | |||
 | 5-Jul-2022 | isomerization_RC_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2706.84879694; Eh | |||
 | 5-Jul-2022 | 2b_reactant_complex | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.68959992; Eh | |||
 | 5-Jul-2022 | isomerization_TS_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2706.81046987; Eh | |||
 | 5-Jul-2022 | 2a-RC | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.68824498; Eh | |||
 | 5-Jul-2022 | 2b_TS_HAT | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UM06L | DEF2SVP | -2470.66278445; Eh | |||
 | 5-Jul-2022 | 2a-catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4478241; Eh | |||
 | 5-Jul-2022 | 2b_Catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4515816; Eh | |||
 | 5-Jul-2022 | 2a_TS_HAT | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UM06L | DEF2SVP | -2470.66961972; Eh |
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