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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/POMs Mo2O8H4Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-3.35445721; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo2O8H4-ISOMERSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-3.37083890; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo7O24Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.92905205; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo5O15Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-5.82355591; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConformSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30045109; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reacSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30301019; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-ProdSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30081018; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.43017123; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-ReactatnsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.77545246; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.23485240; Eh
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