1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/POMs Mo7O24Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.92905205; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45852062; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.19650797; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.23485240; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.24001949; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.86046639; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.86833167; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.39697025; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.37976693; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.45792585; Eh
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