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Method(s)
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Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reac
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-5.30301019; 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-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConform
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-5.30045109; Eh
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
/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-18.13389168; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-10.29047620; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-9.36801405; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.37976693; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-8.82222624; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.02146800; Eh
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