1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.20140146; Eh
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/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
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.86358257; 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/W2-3wat 3H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.47681385; Eh
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/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-TS+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.40709884; 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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