1. Institute of Chemical Research of Catalonia

Browsing by Author Garcia-Ratés, Miquel

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Showing results 21 to 40 of 147 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2017Pd-CS-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---272.61039562; eV
thumbnail.jpeg10-May-2017Pd-CS-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---271.97340722; eV
thumbnail.jpeg10-May-2017Pd-CS-H_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---245.44566708; eV
thumbnail.jpeg10-May-2017Pd-CS-H_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---245.33680945; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H2COH-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---267.81616780; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H2COH-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---267.46190569; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---267.79370380; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3CO-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---267.33728944; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---271.74765498; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3COH-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---271.38738309; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---271.42247362; eV
thumbnail.jpeg10-May-2017Pd-CS-TS-H3COH-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---271.05861842; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---302.82840127; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---301.87597903; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---302.68116212; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---301.78385797; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---286.56462005; eV
thumbnail.jpeg10-May-2017Pd-S2W-H2O_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---285.46776868; eV
thumbnail.jpeg10-May-2017Pd-S2W-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---302.20993365; eV
thumbnail.jpeg10-May-2017Pd-S2W-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---301.40656853; eV
Showing results 21 to 40 of 147 < previous   next >