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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
/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-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.93657870; 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
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.02800406; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H20+W2Isomer-4Wat_reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.03531758; Eh
13-Jan-2021
/POMs Mo2O8H4-ISOMER
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-3.37083890; Eh
13-Jan-2021
/POMs Mo7O24
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.92905205; 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
/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.19650797; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.23485240; Eh
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