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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.44043036; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.49396577; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2026.91103706; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.44947194; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/TS_H/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2026.91332746; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/No_Cat No_Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -456.726372899; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/TS_Rac TS_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -456.389672738; Eh |
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