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Browsing by Author Jacobs, Jake

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Showing results 21 to 40 of 158 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Oct-2023alpha-_PW12O40__3-_BP86_Water_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--454.135103; eV
thumbnail.jpeg30-Oct-2023alpha-_PW12O40__3-_BP86_Water_TZP_TBAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--1286.875473; eV
thumbnail.jpeg30-Oct-2023alpha-_PW12O40__3-_BP86_Water_TZP_TMAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--703.711375; eV
thumbnail.jpeg30-Oct-2023alpha-_PW12O40__3-_PBE0_no_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationPBE0 == Not Default ==--590.549465; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_B3LYP_no_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationB3LYP--543.553946; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Acetonitrile_TZP_LiJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--456.395278; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Acetonitrile_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--459.897953; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Acetonitrile_TZP_TBAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--1570.158581; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Acetonitrile_TZP_TMAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--792.723857; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_no_TZP_LiJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--455.100665; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_no_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--441.792855; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_no_TZP_TBAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--1566.718447; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_no_TZP_TMAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--788.857961; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Water_TZP_LiJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--456.611998; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Water_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--456.611998; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Water_TZP_TBAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--1570.440958; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_BP86_Water_TZP_TMAJacobs, JakeAMS; 2021.106; r99350Geometry optimizationBP86--793.065028; eV
thumbnail.jpeg30-Oct-2023alpha-_SiW12O40__4-_PBE0_no_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationPBE0 == Not Default ==--588.126737; eV
thumbnail.jpeg30-Oct-2023alpha-_W18O54(PO4)2__6-_B3LYP_Acetonitrile_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationB3LYP--850.801749; eV
thumbnail.jpeg30-Oct-2023alpha-_W18O54(PO4)2__6-_B3LYP_no_TZP_noJacobs, JakeAMS; 2021.106; r99350Geometry optimizationB3LYP--815.847841; eV
Showing results 21 to 40 of 158 < previous   next >