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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.47681385; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02146800; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.02800406; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.45792585; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H20+W2Isomer-4Wat_reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03531758; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-16.04233683; Eh
thumbnail.jpeg13-Jan-2021/POMs Mo3O8Sanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-2.70724168; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45852062; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45864768; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-TS+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.40709884; Eh
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