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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-16.04233683; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4wat-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03904467; Eh
Login required13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.43017123; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.20140146; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-8.66496900; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.90657071; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02146800; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02800406; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-18.48646305; Eh
Login required13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Ts-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.42127038; Eh
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