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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-10.44695948; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.47681385; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.91864576; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4wat-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.03904467; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Ts
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-5.25262062; Eh
13-Jan-2021
/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.43017123; Eh
13-Jan-2021
/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Ts-SolvAs+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-7.42127038; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.45864768; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-15.98034334; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-8.70022487; Eh
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BP86