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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-ReactatnsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.77545246; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-10.29047620; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H20+Mo-2w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-9.74952289; Eh
Login required13-Jan-2021/POMs Mo2O8H4Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-3.35445721; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.99910219; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.56113727; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-9.20991943; Eh
Login required13-Jan-2021/POMs Mo3O8Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-2.70724168; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConformSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30045109; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-8.82222624; Eh
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