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Issue Date
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Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS/Frozen/Opt/TS_Ins_CC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-2102.76735146; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Ep_Alk
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-267.702623010; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_Isom
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-456.266703866; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/Water
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-76.4147654404; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_OAl
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2102.79504799; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/Al Al
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-1569.54796311; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Int
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-456.268829617; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS TS
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-2102.76735093; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Alk_FC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-2026.36797840; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Alkoxide Alkoxide
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization Minimum
RB97D3
-
-1837.80160778; Eh
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