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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/W2-4wat 4H2O+W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-10.99910219; Eh
13-Jan-2021
/POMs Mo2O8H4
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-3.35445721; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-16.04233683; Eh
13-Jan-2021
/POMs Mo5O15
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-5.82355591; Eh
13-Jan-2021
/POMs Mo3O8
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-2.70724168; 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
/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-Prod
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-5.30081018; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PROD
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-16.04730087; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.20140146; Eh
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BP86