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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
18-Oct-2017
/Solvent_Toluene/Reactants/V_BP V_BP
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Reactants/H2O H2O
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Reactants/O2 O2
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/TS_V2_O2 TS_V2_O2
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Reactants/Diol Diol
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/TS_CC TS_CC
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Chelate_Diol Chelate_Diol
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Alk_Isom Alk_Isom
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Product Product
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/IC_HLigand IC_HLigand
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
Results 1-10 of 64 (Search time: 0.002 seconds).
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Subject
35
Alcohol oxidation
35
Cleavage reactions
35
Glycol cleavage
35
Vanadium
34
Oxidation
34
Oxygen
29
Bond energy
29
Density functional calculations
29
Heterometallic complexes
29
Lanthanides
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Method
64
DFT