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Barcelona Supercomputing Center
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Chem__Eur__J_
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
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
/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 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
/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/Mo2-4wat H2O+Mo-4W-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-10.83984092; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Int
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-16.34180038; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W5O23-2NPP-TS-H2O
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-16.32682104; 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/W2-0wat W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-8.82222624; Eh
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BP86