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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Dec-2021IV_d_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.838672; Eh
thumbnail.jpeg15-Dec-2021Iq_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7648946; Eh
thumbnail.jpeg15-Dec-2021IIq_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.8308333; Eh
thumbnail.jpeg15-Dec-2021TSIII-IV_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7212247; Eh
thumbnail.jpeg15-Dec-2021IV_sext_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7565323; Eh
thumbnail.jpeg15-Dec-2021IIId_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7312427; Eh
thumbnail.jpeg5-Jul-2022isomerization_reactant_complex_HBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2370.10153266; Eh
thumbnail.jpeg5-Jul-2022isomerization_RC_CF3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2706.84879694; Eh
thumbnail.jpeg5-Jul-20222b_reactant_complexBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68959992; Eh
thumbnail.jpeg5-Jul-20222a-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68824498; Eh
Results 31-40 of 352 (Search time: 0.0 seconds).