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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.36801405; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.37976693; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.45792585; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_TS1Sanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-15.97485162; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.86358257; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.86188989; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31394887; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.39429218; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.69676161; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-ProdSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30081018; Eh
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