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Showing results 193655 to 193674 of 194036 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Sep-2019/Profile_2 step_IBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.99231928; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 TS_GBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-31.92718813; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 TS_HBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-31.91542946; Eh
thumbnail.jpeg24-Jun-2019Proton_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Single point StructureRM066-31+G** GENECP-1940.43500138; Eh
thumbnail.jpeg18-Mar-2019Protonation_ax_with_formanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-802.804636767; Eh
thumbnail.jpeg18-Mar-2019Protonation_ax_with_Methyl_formanilideArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-842.094823435; Eh
thumbnail.jpeg18-Mar-2019Protonation_ax_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.01428451; Eh
thumbnail.jpeg18-Mar-2019Protonation_eq_with_Methyl_formanilideArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-842.090388084; Eh
thumbnail.jpeg18-Mar-2019Protonation_eq_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.01180888; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_diisopropyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-831.822106502; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_formanilideArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-650.251323185; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_methylformanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-689.540080844; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_tertbutyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-910.380419763; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_trimethylphenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-674.690879784; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1147.46157554; Eh
thumbnail.jpeg18-Mar-2019Protonation_with_ureaArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-474.708428180; Eh
thumbnail.jpeg12-Jun-2017Pt100_1HCl4PtsurfAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---128.75747852; eV
thumbnail.jpeg12-Jun-2017Pt100_1HCl6PtsurfAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---189.35878148; eV
thumbnail.jpeg12-Jun-2017Pt100_2HCl4PtsurfAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---135.77812958; eV
thumbnail.jpeg12-Jun-2017Pt110_1HCl4PtsurfAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---228.31852514; eV