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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
6-Apr-2022
/Qmodel3 Qmodel3
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Lindqvist/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Keggin/Mo/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Keggin/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Wells_Dawson/Mo/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Wells_Dawson/W/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Octametalates/Mo/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
20-Mar-2023
/Keggin/W/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Segado, Mireia
ADF; 2019
Single point
BP86
TZP
-
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22
Force Fields
22
Polyoxometalates