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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Jul-2017Dawson-TS_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.12346280; eV
thumbnail.jpeg10-Jul-2017Dawsson-TS_epimRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---772.41761892; eV
thumbnail.jpeg13-Jul-2017/Deacon/II finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---890.79132776; eV
thumbnail.jpeg13-Jul-2017/Deacon/II initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---890.04922836; eV
thumbnail.jpeg13-Jul-2017/Deacon/II transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies---889.79748315; eV
thumbnail.jpeg13-Jul-2017/Deacon/V finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization---889.65320342; eV
thumbnail.jpeg13-Jul-2017/Deacon/V initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization---889.63593506; eV
thumbnail.jpeg13-Jul-2017/Deacon/V transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies---889.29795827; eV
thumbnail.jpeg13-Jul-2017/Deacon/VI finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization---894.33255620; eV
thumbnail.jpeg13-Jul-2017/Deacon/VI initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization---894.44447690; eV
thumbnail.jpeg13-Jul-2017/Deacon/VI transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies---894.27656358; eV
Login required8-Oct-2019/Decarboxylation/M06_2X/GC GCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-456.902150062; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Int IntGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311G(D,P)-456.777829265; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311G(D,P)-456.772492515; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311G(D,P)-456.868645153; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan/Zoom/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311G(D,P)-456.862975767; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan/Zoom/Zoom/2D 2DGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311G(D,P)-456.776199092; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan/Zoom/Zoom/2D/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum-6-311G(D,P)-456.868928909; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan2 Scan2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum-6-311G(D,P)-456.873273765; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Scan2/Scan_Frozen Scan_FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311G(D,P)-456.854271286; Eh