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Institute of Chemical Research of Catalonia
Browsing by Subject Alcohol oxidation
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Showing results 21 to 40 of 96
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
18-Oct-2017
/2V/V2_Diol/Isom Isom
González Fabra, Joan
ADF; 2016
Geometry optimization
DFT
TZ2P
-
18-Oct-2017
/2V/V2_Diol/Scan Scan
González Fabra, Joan
ADF; 2016
Single point
DFT
TZP
-
18-Oct-2017
/2V/V2_Diol/Scan/Zoom Zoom
González Fabra, Joan
ADF; 2016
Single point
DFT
TZP
-
18-Oct-2017
/2V/V2_Diol/Scan_Tertiary_FAIL Scan_Tertiary_FAIL
González Fabra, Joan
ADF; 2016
Single point
DFT
TZP
-
18-Oct-2017
/2V/V2_Diol/SP SP
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/2V/V2_Diol2 V2_Diol2
González Fabra, Joan
ADF; 2016
Geometry optimization
DFT
TZ2P
-
18-Oct-2017
/2V/V2_OH_Ens V2_OH_Ens
González Fabra, Joan
ADF; 2016
Geometry optimization
DFT
TZ2P
-
18-Oct-2017
/2V/V2_OH_Ens/Freq Freq
González Fabra, Joan
ADF; 2016
Single point TS
DFT
TZ2P
-
18-Oct-2017
/2V/V2_Product V2_Product
González Fabra, Joan
ADF; 2016
Geometry optimization TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/TS_O2_Singlet TS_O2_Singlet
González Fabra, Joan
ADF; 2016
TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/TS_O2_Singlet/Freq Freq
González Fabra, Joan
ADF; 2016
Single point TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/TS_O2_Triplet TS_O2_Triplet
González Fabra, Joan
ADF; 2016
TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/TS_O2_Triplet/Freq Freq
González Fabra, Joan
ADF; 2016
Single point TS
DFT
TZP
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/V2_O2/Freq Freq
González Fabra, Joan
ADF; 2016
Geometry optimization TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/V2_O2_0_2/Freq Freq
González Fabra, Joan
ADF; 2016
Single point Minimum
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/V2_O2_0_2/SP SP
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2/V2_O2_OH_Trip V2_O2_OH_Trip
González Fabra, Joan
ADF; 2016
Geometry optimization TS
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2_OH V2_O2_OH
González Fabra, Joan
ADF; 2016
Geometry optimization
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V2_O2_OH/Freq Freq
González Fabra, Joan
ADF; 2016
Single point Minimum
DFT
TZ2P
-
18-Oct-2017
/2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_0 V_O2_H2O_0_0
González Fabra, Joan
ADF; 2016
Geometry optimization Minimum
DFT
TZ2P
-
