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Issue Date
Title
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Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-INT
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.13952153; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-8.69676161; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-Reactatns
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.77545246; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.31937623; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H20+Mo-2w-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-9.74952289; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.87829570; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-10.86188989; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.56113727; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-Int
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.49798131; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-18.48646305; Eh
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