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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_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 | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91683779; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2215.50824931; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_Alter | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.92621103; Eh | ||||
1-Dec-2017 | /Racemization/BnNH3 BnNH3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -327.364025657; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/No_CO2/Scan/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90155024; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/No_CO2/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.94080460; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/No_CO2/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.49527700; Eh |
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- 317 Alcohols
- 317 Aluminum
- 317 Carbon dioxide fixation
- 317 Cyclic carbonates
- 317 Epoxy-alcohols
- 317 Glycidol
- 317 IR spectroscopy
- 317 NMR spectroscopy
- 317 Reaction mechanisms
- 64 DFT
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