1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45864768; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-15.98034334; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.70022487; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31394887; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.78666239; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.89016298; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-productsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.83897224; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.39429218; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H20+W2O8H4-pNPP-ReactSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.40113746; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-ProductSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.55943094; Eh
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