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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_P_H_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-31.4406945; 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
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_P_OH-C7_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-150.9578847; Eh
thumbnail.jpeg23-Jun-2020/LackingHydrogenBond H6H_ONIOM_P_H_2_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-31.6935534; Eh
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_HAT1-C6_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-229.684588; Eh
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_ES_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-235.2462781; Eh
thumbnail.jpeg24-Jun-2020thb-TS1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-235.8994119; Eh
Results 11-20 of 78 (Search time: 0.001 seconds).