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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2Sanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-15.98034334; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.19650797; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.20140146; Eh
thumbnail.jpeg13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-INTSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.13952153; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.69676161; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31394887; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.86046639; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.78666239; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.87829570; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.56113727; Eh
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