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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Oct-2017M1_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3892.11734351; Eh
thumbnail.jpeg30-Oct-2017M0_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-2862.45069923; Eh
thumbnail.jpeg6-Nov-20173bis_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg6-Nov-2017TS39_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M0Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-201711_Ni_updateBorowski, TomaszGaussian; 09; ES64L-G09RevE.01Single point StructureONIOM; B3LYP; AMBER--2796.45501746; Eh
thumbnail.jpeg6-Nov-2017TS3bis7_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg6-Nov-201711_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M3Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M4_OrcaBorowski, TomaszOrca; 3.0.3; RELEASEGeometry optimizationDFTSV(P)-3474.06592902; Eh
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