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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
/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.24001949; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-9.20991943; 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
/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-8.83897224; 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
/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
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-11.01442209; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.45852062; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Prod
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-5.30081018; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_TS1
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-15.97485162; Eh
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