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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-TS-H2OSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-16.32682104; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.90657071; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.93657870; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.91864576; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4wat-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03904467; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-11.01442209; Eh
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