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Barcelona Supercomputing Center
Browsing by Author Sanchez-Gonzalez, Angel
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Showing results 21 to 40 of 66
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
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
/Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-18.13389168; 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
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-15.98034334; 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
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
/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/0_water_extra_molecules p-NphenPhos-Prod
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-5.30081018; 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-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-Ts
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-5.25262062; 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
/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/4_water_extra_molecules p-NphenPhos-TS+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-7.40709884; Eh
13-Jan-2021
/POMs Mo2O8H4
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-3.35445721; Eh
13-Jan-2021
/POMs Mo2O8H4-ISOMER
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-3.37083890; Eh
13-Jan-2021
/POMs Mo3O8
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-2.70724168; Eh
13-Jan-2021
/POMs Mo5O15
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-5.82355591; Eh
13-Jan-2021
/POMs Mo7O24
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.92905205; Eh
