1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.93657870; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02146800; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02800406; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H20+W2Isomer-4Wat_reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03531758; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-11.01442209; 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/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45852062; 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/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_TS1Sanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-15.97485162; Eh
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