Browsing by Author Garcia-Ratés, Miquel

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2017H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---22.35329922; eV
thumbnail.jpeg10-May-2017H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.14151727; eV
thumbnail.jpeg10-May-2017H2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---14.51461686; eV
thumbnail.jpeg10-May-2017H2O_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---14.21916993; eV
thumbnail.jpeg10-May-2017H3COH-trimer_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---91.85703961; eV
thumbnail.jpeg10-May-2017H3COH-trimer_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---91.59872553; eV
thumbnail.jpeg10-May-2017H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexN/A---30.45668531; eV
thumbnail.jpeg10-May-2017H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---30.24436735; eV
thumbnail.jpeg10-May-2017Pd-CS-bare_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---241.34069578; eV
thumbnail.jpeg10-May-2017Pd-CS-bare_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---241.23042085; eV
thumbnail.jpeg10-May-2017Pd-CS-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---264.53337735; eV
thumbnail.jpeg10-May-2017Pd-CS-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---264.25098250; eV
thumbnail.jpeg10-May-2017Pd-CS-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---268.48778309; eV
thumbnail.jpeg10-May-2017Pd-CS-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---268.20084841; eV
thumbnail.jpeg10-May-2017Pd-CS-H2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---256.48286163; eV
thumbnail.jpeg10-May-2017Pd-CS-H2O_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---255.84651515; eV
thumbnail.jpeg10-May-2017Pd-CS-H3CO-mono_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---267.88290616; eV
thumbnail.jpeg10-May-2017Pd-CS-H3CO-mono_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---267.52340643; eV
thumbnail.jpeg10-May-2017Pd-CS-H3CO-tric_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---268.07476665; eV
thumbnail.jpeg10-May-2017Pd-CS-H3CO-tric_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---267.86310970; eV