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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg2-Nov-2020/DGPC CAS_DGPC_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-118.9490188; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_P_H2EWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-4.9178028; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_TS_H2ZWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-122.8223935; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-95.5719738; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_P_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-150.2224194; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_P_H2ZWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-10.236486; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_RIprimWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-117.1917246; Eh
Results 11-20 of 64 (Search time: 0.001 seconds).