1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-18.13389168; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-10.29047620; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.23485240; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.24001949; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-9.20991943; 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/Mo2-4wat H2O+Mo-4W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-10.83984092; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.86833167; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-16.39697025; Eh
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