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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.87829570; Eh
Login required13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-IntSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.49798131; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H20+W2Isomer-4Wat_reactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-11.03531758; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-INTSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-18.13952153; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-ProductsSanchez-Gonzalez, AngelADF; 2018Geometry optimizationBP86TZP-10.86833167; Eh
Login required13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.78666239; Eh
Login required13-Jan-2021/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-18.13389168; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45852062; Eh
Login required13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4watSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-7.45864768; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.93657870; Eh
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