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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag oso3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-315.280225272; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag PdHPH32b3lyp_new2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-814.612353256; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag PdPH3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-471.084751307; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag ptf5b3lypIVBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-618.678667707; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag ptph3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-462.535489522; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag rhh2o5b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-491.481478846; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag rush4b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1690.16357893; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag snme3b3lyp_noNeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-122.858738143; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag tame4_frompiram2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-216.353561612; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag ticl3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1438.78539737; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag wco5b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-633.881076534; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag yh2o5b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-419.565208454; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag znch3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-266.752838209; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag zncl3-b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1608.00534370; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag znnh3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-282.906326662; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag ZrCl5b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2348.51483721; Eh
thumbnail.jpeg9-Nov-2018/vacuum/metal_frag zrome3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-392.389810684; Eh
thumbnail.jpeg18-Sep-2019VCMFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--30.63828978; eV
thumbnail.jpeg9-May-2017/VCM_chlorination/12 finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---912.97248821; eV
thumbnail.jpeg9-May-2017/VCM_chlorination/12 initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---913.53232205; eV