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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
/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-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.23485240; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.24001949; 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-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.86046639; 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
/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.86833167; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-16.39697025; Eh
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