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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2215.44947194; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_Insertion_2Al TS_Insertion_2Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.88754876; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scans_CC/Guess/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.65743986; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/1_Al 1_Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.87771470; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_H TS_FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.92970039; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al TS_FC_2Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.87771483; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_H/1_Al 1_Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91304862; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2295.18543678; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion/Aldehyde_Formation | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31769331; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31116217; Eh |
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