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/W2-4wat 4H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.99910219; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo2O8H4Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-3.35445721; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-16.04233683; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo5O15Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-5.82355591; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo3O8Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-2.70724168; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConformSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30045109; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reacSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30301019; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-ProdSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30081018; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PRODSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.04730087; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.20140146; Eh
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