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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/TS_Rac/Int_Rac Int_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.274453586; Eh | ||||
1-Dec-2017 | /Racemization/BnNH2 BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -326.892549497; Eh | ||||
1-Dec-2017 | /Racemization/Scan1 Scan1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.270240836; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Product_5 Product_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.932272340; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/No_Cat/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.933533856; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/No_Cat/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.926109285; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2214.94492594; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2215.51032479; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2215.00017560; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.94080460; Eh |
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Subject
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Homogeneous catalysis
- 424 NMR spectroscopy
- 424 Reaction mechanisms