Browsing by Subject Hydrogen transfer

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Showing results 1 to 20 of 28  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_ES_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-235.2462781; 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_HAT1-C7_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-231.3505186; Eh
thumbnail.jpeg23-Jun-2020H6H_HAT1_C7_piChannelWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-222.5232595; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_ESWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-236.350199; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_HAT1-C6Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-226.5627083; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_HAT1-C7Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-229.6056239; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_HAT1-C7piWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-222.5232595; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_HAT2-C6Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-139.4314116; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_HAT2-C7Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-107.6871372; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_P_HWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-20.4733895; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_P_OH-C6Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-120.8049891; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_P_OH-C7Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-145.9285437; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_RI-C6Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-116.2352725; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_RI-C7Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-116.6825587; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_RI-C7piWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-121.5556096; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_TS_OH-C6Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-113.6636483; Eh
thumbnail.jpeg23-Jun-2020H6H_ONIOM_TS_OH-C7Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-110.4623288; 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_HAT2-C7_noHbondWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-134.3905062; Eh