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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_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/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2214.94492594; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/Scan/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.90155024; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/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/No_CO2/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2026.49527700; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/No_Cat/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.933533856; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/No_Cat/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.926109285; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Product_5 Product_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.932272340; Eh | |||
 | 12-Feb-2019 | ol-RhPt-2425 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.87591618; eV | |||
 | 12-Feb-2019 | sa-AuCd-2621 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -202.84993253; eV |
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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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