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Showing results 109527 to 109546 of 111262 < previous   next >
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/H2_activation 111_2xOHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1104.20202704; eV
thumbnail.jpeg/H2_activation 111_adIn_2xOHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1106.73826407; eV
thumbnail.jpeg/H2_activation 111_adIn_InH-OHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1105.44752190; eV
thumbnail.jpeg/H2_activation 111_H2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1101.59571593; eV
thumbnail.jpeg/H2_activation 111_InH-OHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1101.84560757; eV
thumbnail.jpeg/H2_activation 111_Ovac_2xOHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1096.18440432; eV
thumbnail.jpeg/H2_activation 111_Ovac_H2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1094.78137870; eV
thumbnail.jpeg/H2_activation 111_Ovac_InH-OHCapdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1095.66768709; eV
thumbnail.jpegH2_dissociation_on_Au55Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---168.43885835; eV
thumbnail.jpegH2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---22.35329922; eV
thumbnail.jpegH2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.14151727; eV
thumbnail.jpegH2OKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.3889040602; Eh
thumbnail.jpegH2O-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--76.3517018433; Eh
thumbnail.jpegH2OFunes, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-76.4360937673; Eh
thumbnail.jpegH2O-solv_HSE03-13Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization----16.68922401; eV
thumbnail.jpegH2O2-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--151.411054333; Eh
thumbnail.jpegH2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---14.51461686; eV
thumbnail.jpegH2O_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---14.21916993; eV
thumbnail.jpegH2O_non-solvated_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---16.38364048; eV
thumbnail.jpegH2O_non-solvated_PBEsolHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---13.60449144; eV