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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_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2214.95562318; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/TS_H/Scan/Zoom_TZDP Zoom_TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.92009403; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -456.805765952; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/TS_2D TS_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -631.199657902; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -174.418088076; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq2 Freq2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298888571472; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298806546851; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.299301186575; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2215.51032479; 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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