1. Institute of Chemical Research of Catalonia

Browsing by Author Garcia-Ratés, Miquel

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Showing results 41 to 60 of 147 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2017Pd-S2W-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---302.49921485; eV
thumbnail.jpeg10-May-2017Pd-S2W-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---301.59391653; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H2COH-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---301.86720590; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H2COH-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer Method---301.04516066; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---301.74485042; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3CO-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---300.85218106; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---301.92647661; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3COH-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---300.93648717; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---301.57158090; eV
thumbnail.jpeg10-May-2017Pd-S2W-TS-H3COH-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---300.74052073; eV
thumbnail.jpeg10-May-2017Pt-CS-bare_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---283.05072635; eV
thumbnail.jpeg10-May-2017Pt-CS-bare_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---282.75559802; eV
thumbnail.jpeg10-May-2017Pt-CS-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---310.38339238; eV
thumbnail.jpeg10-May-2017Pt-CS-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---309.91771054; eV
thumbnail.jpeg10-May-2017Pt-CS-H2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---298.21817567; eV
thumbnail.jpeg10-May-2017Pt-CS-H2O_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---297.34642094; eV
thumbnail.jpeg10-May-2017Pt-CS-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---309.54045999; eV
thumbnail.jpeg10-May-2017Pt-CS-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---309.06297193; eV
thumbnail.jpeg10-May-2017Pt-CS-H3COH-trimer_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---375.82042610; eV
thumbnail.jpeg10-May-2017Pt-CS-H3COH-trimer_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---375.15639051; eV
Showing results 41 to 60 of 147 < previous   next >