1. Barcelona Supercomputing Center

Browsing by Author Sanchez-Gonzalez, Angel

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Showing results 1 to 20 of 66  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Mo2-0wat H20+Mo-0W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-8.66496900; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-8.70022487; 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-ReactantsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.23485240; 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/Mo2-2wat H20+Mo-2w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-9.74952289; 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/Mo2-2wat H2O+Mo-2W-ReactatnsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-9.77545246; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.31937623; 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/Mo2-3wat H2O+Mo-3w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-10.29047620; 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/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-Isomer-4wat H2O+MoIsomer-4W-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.89016298; 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/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.86188989; 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/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.20140146; Eh
Showing results 1 to 20 of 66  next >