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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.91864576; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-ProductSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.55943094; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-productsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.83897224; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31937623; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.70022487; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-10.83984092; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.44695948; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H20+W2O8H4-pNPP-ReactSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.40113746; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PRODSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.04730087; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-TsSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-5.25262062; Eh
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