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Showing results 80 to 99 of 5926 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-20202Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6171856; Eh
thumbnail.jpeg10-Apr-2024/2_1 frq_opt_w_al_2cisMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-7840.57448895; Eh
thumbnail.jpeg10-Apr-2024/2_1 frq_opt_w_al_2transMartins, FredericoOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVP-7840.57126419; Eh
thumbnail.jpeg6-Nov-20172_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-20172_NiBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg27-Feb-20242adiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-1159.73333889; Eh
Login required18-Oct-20232adiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-1159.73333889; Eh
thumbnail.jpeg27-Feb-20242adiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-1159.73333889; Eh
thumbnail.jpeg5-Jul-20222a-catalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4478241; Eh
thumbnail.jpeg5-Jul-20222a-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68824498; Eh
thumbnail.jpeg27-Jul-20212a_dmadvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-533.2034154; Eh
thumbnail.jpeg5-Jul-20242a_opt_freqArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-3471.66402501; Eh
thumbnail.jpeg5-Jul-20222a_productBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUM06LDEF2SVP-2470.71783301; Eh
thumbnail.jpeg5-Jul-20242a_speArtigas, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-3472.0098414; Eh
thumbnail.jpeg5-Jul-20222a_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66961972; Eh
thumbnail.jpeg23-Jun-20202BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.2626408; Eh
thumbnail.jpeg5-Jul-20222b_CatalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4515816; Eh
thumbnail.jpeg5-Jul-20222b_productBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUM06LDEF2SVP-2470.70149987; Eh
thumbnail.jpeg5-Jul-20222b_reactant_complexBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68959992; Eh
thumbnail.jpeg5-Jul-20222b_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66278445; Eh
Showing results 80 to 99 of 5926 < previous   next >