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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.47681385; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.19650797; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-15.98034334; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.23485240; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.24001949; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.39697025; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-TS-H2OSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-16.32682104; Eh
Login required13-Jan-2021/POMs Mo2O8H4-ISOMERSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-3.37083890; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-TS+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.40709884; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reacSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-5.30301019; Eh
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