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/W2-3wat 3H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.44695948; 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-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-TsSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-5.25262062; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.43017123; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Ts-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.42127038; 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/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
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