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Institute of Chemical Research of Catalonia
Browsing by Subject Lanthanides
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Showing results 1 to 20 of 60
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
7-Feb-2018
/B3LYP/LaPr/Exp/Mixing Mixing
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/LaPr/Inv Inv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/LaPr/Inv/FAIL FAIL
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/LaPr_NoLigands/Exp/Restart Restart
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/LaPr_NoLigands/Inv Inv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/LaPr_NoLigands/Inv/FAIL FAIL
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd/Exp/FAIL FAIL
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd/Exp/Mixing Mixing
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd/Exp/Mod_Conv Mod_Conv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd/Inv Inv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd_NoLigands/Exp Exp
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrGd_NoLigands/Inv Inv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrLu/Exp Exp
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrLu/Exp/FAIL FAIL
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrLu/Inv/Restart Restart
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrLu_NoLigands/Exp Exp
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/B3LYP/PrLu_NoLigands/Inv Inv
González Fabra, Joan
ADF; 2017
Single point
DFT
TZP
-
7-Feb-2018
/BP_Opt/LaPr/Exp Exp
González Fabra, Joan
ADF; 2017
Geometry optimization
DFT
TZP
-
7-Feb-2018
/BP_Opt/LaPr/Inv Inv
González Fabra, Joan
ADF; 2017
Geometry optimization
DFT
TZP
-
7-Feb-2018
/BP_Opt/LaPr_NoLigands/Exp Exp
González Fabra, Joan
ADF; 2017
Geometry optimization
DFT
TZP
-
