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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Feb-2018ONIOM_SWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-2a_HWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-1aWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-1bWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_TS_OH-C6_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-125.7553326; Eh
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_RI-C6_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-125.7553326; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-161.0163594; Eh
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_HAT2-C7_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-134.3905062; Eh
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_HAT2-C6_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-130.4006465; Eh
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_TS_OH-C7_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-122.0856883; Eh
Results 1-10 of 68 (Search time: 0.001 seconds).