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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-8.66496900; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.31394887; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.78666239; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.89016298; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-8.83897224; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-16.39429218; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-1wat 1H20+W2O8H4-pNPP-React
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.40113746; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-Product
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.55943094; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-8.86358257; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-9.90657071; Eh
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BP86