1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.69676161; 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/Mo2-3wat H2O+Mo-3w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31937623; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.87829570; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.56113727; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-IntSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.49798131; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.47681385; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.91864576; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4wat-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03904467; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.43017123; Eh
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