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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/EnsembleBnN_OCC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-783.620041602; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Linear_Carb Linear_Carb
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2026.35201185; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH2
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-326.791011346; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_Angle
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2102.79508368; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/CC_Alk
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-456.276132820; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH3
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-327.265679161; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/Glycidol
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-268.247061953; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/CC CC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2102.81566746; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/FC_H_Isom FC_H_Isom
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2026.37442381; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Prod_Isom
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-456.275996851; Eh
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