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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2022 | RRMnpdp-TS18a | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5133112; Eh | ||||
28-Jul-2022 | RRMnpdp-RC | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5249475; Eh | ||||
28-Jul-2022 | SSMnpdp-TS18a | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5066787; Eh | ||||
28-Jul-2022 | RRMnpdp-TS18b | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5058282; Eh | ||||
28-Jul-2022 | SSMnpdp-RC | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5267354; Eh | ||||
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 |
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