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Showing results 65 to 84 of 100 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_TS_H1Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-259.6873073; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_TS_H2Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-103.1793484; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-109.0498481; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_TSprim_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-113.0414472; Eh
Login required28-Jul-2022hexanoic-MnIII_S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2600407; Eh
Login required28-Jul-2022hexanoic-MnIII_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.278459; Eh
Login required28-Jul-2022hexanoic-MnIII_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2923937; Eh
Login required28-Jul-2022hexanoic-MnIV_oxyl_S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2726177; Eh
Login required28-Jul-2022hexanoic-MnIV_oxyl_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2936001; Eh
Login required28-Jul-2022hexanoic-MnIV_oxyl_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2745739; Eh
Login required28-Jul-2022hexanoic-TS_carb-beta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2464312; Eh
Login required28-Jul-2022hexanoic-TS_carb-delta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2622492; Eh
Login required28-Jul-2022hexanoic-TS_carb-delta-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.258796; Eh
Login required28-Jul-2022hexanoic-TS_carb-gamma-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2623944; Eh
Login required28-Jul-2022hexanoic-TS_carb-gamma-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2587802; Eh
Login required28-Jul-2022hexanoic-TS_oxo-beta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2889577; Eh
Login required28-Jul-2022hexanoic-TS_oxo-delta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2881913; Eh
Login required28-Jul-2022hexanoic-TS_oxo-gamma-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2828292; Eh
thumbnail.jpeg5-Jul-2022isomerization_RC_CF3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2706.84879694; Eh
thumbnail.jpeg5-Jul-2022isomerization_reactant_complex_HBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2370.10153266; Eh