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Showing results 85 to 100 of 100 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jul-2022isomerization_reactant_complex_OMeBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2484.53538139; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_CF3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2706.81046987; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_HBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUM06LDEF2SVP-2370.06982102; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_OMeBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2484.50013958; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5405296; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5243857; Eh
thumbnail.jpeg28-Jul-2022KIE_TS_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-3974.64865664; Eh
thumbnail.jpeg28-Jul-2022KIE_ts_oxo_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-4879.60256632; Eh
thumbnail.jpeg28-Jul-2022min_RRBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUB3LYPDEF2SVP-4199.99006817; Eh
thumbnail.jpeg28-Jul-2022min_SSBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUB3LYPDEF2SVP-4199.99747376; Eh
thumbnail.jpeg28-Jul-2022RRMnpdp-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5249475; Eh
thumbnail.jpeg28-Jul-2022RRMnpdp-TS18aBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5133112; Eh
thumbnail.jpeg28-Jul-2022RRMnpdp-TS18bBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5058282; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5267354; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-TS18aBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5066787; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-TS18bBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5127697; Eh
Showing results 85 to 100 of 100 < previous