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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_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_H/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.94080460; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2215.00017560; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.91683779; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/TS_H/Alk_FC Alk_FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.92052706; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/TS_H/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2026.47243730; 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/TMA_Cat/PM6/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.287457266542; 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_CC/TS_Ax TS_Ax | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2215.44947194; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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